Research Article
QSAR Study of (5-Nitroheteroaryl-1,3,4-Thiadiazole-2-yl) Piperazinyl Derivatives to Predict New Similar Compounds as Antileishmanial Agents
Table 2
Values of the obtained parameters of the studied thiadiazoles.
| N | | MW | MR | MV | Pc | n | D | | | | E | | |
| 1 | 4.932 | 385.40 | 97.67 | 265.60 | 36.597 | 1.66 | 1.45 | -44404.76 | -6.59 | -2.84 | 3.75 | 3.04 | 1.844 | 2 | 4.969 | 419.84 | 102.56 | 277.50 | 34.399 | 1.66 | 1.51 | -56919.44 | -6.70 | -2.85 | 3.85 | 3.77 | 2.402 | | 4.880 | 419.84 | 102.56 | 277.50 | 34.399 | 1.66 | 1.51 | -56919.28 | -6.41 | -2.92 | 3.49 | 5.40 | 2.402 | | 4.581 | 419.84 | 102.56 | 277.50 | 34.399 | 1.66 | 1.51 | -56919.54 | -6.69 | -2.88 | 3.82 | 2.20 | 2.402 | 5 | 4.717 | 391.42 | 96.05 | 255.10 | 42.830 | 1.68 | 1.53 | -53138.85 | -6.38 | -3.08 | 3.30 | 7.55 | 1.825 | 6 | 4.921 | 425.87 | 100.95 | 267.00 | 40.057 | 1.68 | 1.59 | -65653.52 | -6.70 | -2.88 | 3.82 | 5.74 | 2.199 | 7 | 4.882 | 470.32 | 103.74 | 271.20 | 46.026 | 1.69 | 1.73 | -123149.92 | -6.65 | -2.87 | 3.78 | 6.74 | 2.534 | 8 | 4.602 | 401.46 | 103.75 | 272.30 | 36.730 | 1.69 | 1.47 | -53199.45 | -6.37 | -2.48 | 3.89 | 3.56 | 3.210 | 9 | 4.463 | 435.91 | 108.65 | 284.20 | 34.520 | 1.69 | 1.53 | -65714.15 | -6.69 | -2.93 | 3.76 | 6.05 | 3.768 | | 4.222 | 435.91 | 108.65 | 284.20 | 34.520 | 1.69 | 1.53 | -65714.24 | -6.70 | -2.96 | 3.74 | 5.57 | 3.768 | | 4.618 | 435.91 | 108.65 | 284.20 | 34.520 | 1.69 | 1.53 | -65714.25 | -6.70 | -2.97 | 3.73 | 4.39 | 3.768 | 12 | 4.549 | 407.49 | 102.14 | 261.70 | 42.999 | 1.71 | 1.56 | -61933.62 | -6.61 | -2.93 | 3.69 | 6.03 | 3.191 | 13 | 4.624 | 441.94 | 107.03 | 273.70 | 40.210 | 1.71 | 1.61 | -74448.23 | -6.68 | -2.96 | 3.72 | 5.14 | 3.565 | 14 | 4.608 | 486.39 | 109.83 | 277.90 | 46.214 | 1.72 | 1.75 | -131944.63 | -6.65 | -2.96 | 3.69 | 5.21 | 3.900 | 15 | 4.983 | 399.43 | 105.86 | 254.80 | 37.730 | 1.77 | 1.56 | -45371.46 | -6.25 | -2.81 | 3.44 | 5.62 | 3.856 | 16 | 4.693 | 433.87 | 110.46 | 264.10 | 35.430 | 1.78 | 1.64 | -57886.14 | -6.32 | -2.82 | 3.50 | 5.92 | 3.039 | | 4.748 | 433.87 | 110.46 | 264.10 | 35.430 | 1.78 | 1.64 | -57886.23 | -6.35 | -2.86 | 3.49 | 4.92 | 2.825 | | 4.367 | 433.87 | 110.46 | 264.10 | 35.430 | 1.78 | 1.64 | -57886.24 | -6.40 | -2.72 | 3.68 | 3.96 | 3.956 | 19 | 4.592 | 405.45 | 104.45 | 237.20 | 44.267 | 1.83 | 1.70 | -54105.54 | -6.35 | -2.87 | 3.49 | 5.42 | 3.756 | 20 | 5.029 | 439.90 | 109.05 | 246.50 | 41.356 | 1.84 | 1.78 | -66620.16 | -5.81 | -1.95 | 3.86 | 6.30 | 2.956 | 21 | 4.797 | 484.35 | 112.01 | 249.70 | 47.628 | 1.85 | 1.93 | -124116.56 | -6.42 | -2.90 | 3.52 | 4.48 | 2.984 | 22 | 3.983 | 382.40 | 97.23 | 247.90 | 32.430 | 1.71 | 1.54 | -43830.08 | -6.25 | -2.94 | 3.31 | 2.15 | 2.784 | 23 | 3.955 | 399.42 | 103.40 | 243.00 | 32.209 | 1.80 | 1.64 | -45370.34 | -5.75 | -2.84 | 2.91 | 8.11 | 1.894 | 24 | 4.638 | 413.45 | 108.96 | 266.10 | 27.642 | 1.76 | 1.55 | -46440.57 | -5.75 | -2.82 | 2.94 | 7.46 | 2.414 | 25 | 4.482 | 427.48 | 113.57 | 282.10 | 25.050 | 1.74 | 1.51 | -47511.32 | -5.73 | -2.80 | 2.93 | 8.00 | 2.753 | 26 | 5.000 | 441.51 | 118.18 | 298.20 | 22.805 | 1.72 | 1.48 | -48581.84 | -5.73 | -2.12 | 3.60 | 7.38 | 3.239 | 27 | 4.959 | 455.53 | 122.79 | 314.20 | 20.850 | 1.71 | 1.44 | -49652.19 | -5.71 | -2.82 | 2.89 | 7.61 | 3.656 | 28 | 4.482 | 455.53 | 122.95 | 317.90 | 21.003 | 1.70 | 1.43 | -49652.25 | -5.20 | -1.92 | 3.27 | 9.94 | 3.557 | 29 | 5.046 | 489.55 | 134.26 | 334.70 | 21.693 | 1.73 | 1.46 | -52732.28 | -5.73 | -2.82 | 2.91 | 7.91 | 4.288 | 30 | 4.100 | 519.58 | 140.07 | 356.30 | 19.321 | 1.72 | 1.45 | -55850.74 | -5.72 | -2.82 | 2.90 | 7.84 | 4.162 | 31 | 4.022 | 483.54 | 126.43 | 309.10 | 22.355 | 1.75 | 1.56 | -52737.79 | -5.76 | -2.83 | 2.92 | 7.31 | 2.555 | 32 | 4.032 | 469.52 | 122.72 | 299.10 | 24.975 | 1.76 | 1.56 | -51666.81 | -5.77 | -2.83 | 2.94 | 7.35 | 2.392 | 33 | 3.155 | 425.46 | 112.35 | 262.40 | 34.888 | 1.80 | 1.62 | -47478.41 | -5.42 | -3.00 | 2.42 | 5.80 | 0.821 | 34 | 3.222 | 439.49 | 116.96 | 278.50 | 32.136 | 1.78 | 1.57 | -48548.98 | -5.57 | -2.81 | 2.76 | 8.18 | 0.927 | 35 | 4.143 | 436.28 | 100.16 | 268.90 | 40.777 | 1.67 | 1.62 | -111329.43 | -5.92 | -2.86 | 3.06 | 5.18 | 3.579 | 36 | 4.319 | 428.46 | 111.91 | 283.90 | 24.314 | 1.72 | 1.50 | -48052.33 | -5.73 | -2.82 | 2.91 | 8.65 | 3.130 |
|
|
|