Research Article
Multistaged In Silico Discovery of the Best SARS-CoV-2 Main Protease Inhibitors amongst 3009 Clinical and FDA-Approved Compounds
Table 2
Molecular descriptors of the examined compounds and GWS.
| Comp | Alog p | M. Wt | HBA | HBD | Rotatable bonds | Rings | Aromatic rings | MFPSA | Minimum distance |
| GWS | 2.17 | 218.3 | 2 | 1 | 3 | 2 | 1 | 0.179 | 0 | 68 | 2.83 | 259.34 | 2 | 1 | 4 | 3 | 1 | 0.143 | 0.388 | 163 | 2.35 | 275.34 | 3 | 1 | 4 | 3 | 1 | 0.17 | 0.456 | 169 | 3.4 | 313.86 | 3 | 1 | 5 | 2 | 1 | 0.088 | 0.733 | 224 | 2.26 | 220.31 | 2 | 2 | 5 | 1 | 1 | 0.157 | 0.484 | 286 | 4.17 | 250.33 | 3 | 1 | 6 | 1 | 1 | 0.154 | 0.666 | 325 | 2.39 | 233.7 | 3 | 1 | 4 | 1 | 0 | 0.261 | 0.732 | 339 | 1.44 | 246.31 | 2 | 1 | 3 | 2 | 1 | 0.182 | 0.21 | 400 | 1.29 | 232.28 | 3 | 2 | 2 | 2 | 1 | 0.293 | 0.664 | 419 | 2.35 | 275.34 | 3 | 1 | 4 | 3 | 1 | 0.17 | 0.456 | 497 | 2.86 | 285.34 | 3 | 0 | 3 | 3 | 1 | 0.132 | 0.634 | 552 | 2.49 | 207.27 | 2 | 1 | 1 | 2 | 0 | 0.186 | 0.594 | 675 | 3.36 | 282.81 | 2 | 1 | 2 | 2 | 1 | 0.1 | 0.532 | 686 | 3.91 | 269.81 | 2 | 1 | 2 | 2 | 1 | 0.074 | 0.63 | 829 | 1.72 | 289.37 | 4 | 1 | 5 | 3 | 1 | 0.167 | 0.683 | 854 | 2.8 | 263.38 | 3 | 2 | 4 | 2 | 1 | 0.144 | 0.526 | 911 | 3.64 | 276.37 | 3 | 1 | 4 | 2 | 1 | 0.149 | 0.515 | 1113 | 4.11 | 194.27 | 2 | 2 | 5 | 1 | 1 | 0.181 | 0.643 | 1186 | 2.94 | 246.3 | 3 | 1 | 4 | 2 | 1 | 0.212 | 0.364 | 2296 | 3.25 | 190.24 | 2 | 0 | 3 | 2 | 1 | 0.131 | 0.481 | 2325 | 2.98 | 246.35 | 2 | 1 | 2 | 2 | 1 | 0.114 | 0.362 | 2334 | 2.9 | 259.8 | 2 | 1 | 3 | 2 | 1 | 0.206 | 0.281 | 2340 | 3.04 | 164.24 | 1 | 1 | 4 | 1 | 1 | 0.104 | 0.568 | 2351 | 3.85 | 274.4 | 2 | 1 | 4 | 2 | 1 | 0.102 | 0.563 | 2384 | 2.2 | 245.32 | 2 | 1 | 4 | 3 | 1 | 0.154 | 0.311 | 2395 | 3.02 | 277.4 | 3 | 1 | 5 | 2 | 1 | 0.1 | 0.572 | 2553 | 4.39 | 178.27 | 1 | 1 | 4 | 1 | 1 | 0.093 | 0.714 | 2840 | 4.31 | 288.43 | 2 | 1 | 5 | 2 | 1 | 0.096 | 0.703 | 2865 | 1.72 | 289.37 | 4 | 1 | 5 | 3 | 1 | 0.167 | 0.683 | 2901 | 4.01 | 262.34 | 3 | 1 | 3 | 2 | 1 | 0.158 | 0.517 |
|
|
The bold values indicate that the number is based on the number of compounds.
|