Table 5. Molecular properties of ligands identified in virtual screening.
| Ligands | H-bond donors | H-bond acceptors | Molecular mass (g/mol) | LogP |
|---|---|---|---|---|
| ZINC29590259 | 4 | 13 | 696.129 | 5.73 |
| ZINC29590263 | 4 | 13 | 696.129 | 5.73 |
| ZINC18141294 | 1 | 9 | 453.482 | 4.43 |
| ZINC01690699 | 4 | 8 | 548.606 | 6.89 |
| ZINC04773602 | 2 | 2 | 358.529 | 6.03 |
| ZINC29590257 | 4 | 13 | 696.129 | 5.73 |
| ZINC13099051 | 1 | 3 | 447.644 | 5.66 |
| ZINC01639634 | 4 | 9 | 488.507 | 5.61 |
| ZINC18057104 | 3 | 9 | 506.566 | 5 |
| ZINC04783229 | 2 | 6 | 476.58 | 6.47 |
| ZINC01694053 | 6 | 8 | 488.979 | 2.06 |
| ZINC01572309 | 4 | 8 | 474.571 | 5.84 |
| ZINC01707130 | 3 | 8 | 299.29 | -0.28 |
| ZINC01568793 | 0 | 6 | 484.596 | 4.28 |
| ZINC13152284 | 2 | 4 | 392.458 | 6.51 |
| ZINC00084617 | 1 | 6 | 333.323 | 2.71 |
| ZINC13208966 | 2 | 2 | 275.351 | 3.91 |
| ZINC04720972 | 3 | 5 | 382.419 | 6.01 |
| ZINC11677172 | 2 | 6 | 496.575 | 3.78 |
| ZINC00393674 | 2 | 5 | 314.348 | 3.11 |
| ZINC01701460 | 0 | 2 | 367.279 | 7.26 |
| ZINC04773602 | 2 | 2 | 358.329 | 6.03 |
| ZINC15952559 | 3 | 5 | 271.251 | 3.07 |
| ZINC11677178 | 2 | 6 | 496.575 | 3.78 |
| ZINC12671898 | 0 | 4 | 412.57 | 4.70 |
| ZINC17353914 | 2 | 5 | 472.629 | 4.96 |
| ZINC01573829 | 0 | 3 | 353.45 | 5.98 |
| ZINC01577889 | 2 | 4 | 392.458 | 5.41 |
| ZINC29590275 | 1 | 3 | 447.003 | 6.38 |
| ZINC01726776 | 0 | 5 | 398.853 | 5.98 |
| ZINC17465979 | 6 | 10 | 546.528 | 5.26 |
| ZINC05462670 | 6 | 10 | 546.528 | 5.26 |
| ZINC05462674 | 6 | 10 | 546.528 | 5.26 |
| ZINC12672242 | 2 | 3 | 410.524 | 5.61 |
| ZINC17465983 | 6 | 10 | 546.528 | 5.26 |
| ZINC01668429 | 6 | 11 | 499.531 | 1.34 |
For each ligand, number of groups that can act as hydrogen bond donors (H-bond donors), number of groups that can act as hydrogen bond acceptors (H-bond acceptors), molecular mass and lipophilicity (expressed as LogP value) are listed. Ligands that meet Lipinski's rule of five are indicated in bold.