Table 2.
Representation of the top ten compounds displaying 3D shapes, HBD, HBA, xlogP, MW, and calculated DS and RB
| Zinc ID | 2D structure | xlogP | DS | HBA | HBD | MW | RB |
|---|---|---|---|---|---|---|---|
| ZINC15175251 |
|
4.79 | −12.4 | 6 | 0 | 344.32 | 5 |
| ZINC60349595 |
|
5.17 | −12.3 | 6 | 0 | 358.35 | 5 |
| ZINC07980692 |
|
5.17 | −12.3 | 6 | 0 | 358.35 | 5 |
| ZINC04952707 |
|
3.90 | −12.0 | 7 | 0 | 397.40 | 6 |
| ZINC09490236 |
|
4.07 | −11.9 | 5 | 1 | 361.42 | 5 |
| ZINC00868209 |
|
5.43 | −11.7 | 6 | 0 | 375.3 | 7 |
| ZINC60462497 |
|
3.90 | −11.7 | 7 | 0 | 397.40 | 6 |
| ZINC46849657 |
|
4.72 | −11.6 | 8 | 0 | 467.53 | 5 |
| ZINC54359621 |
|
−1.62 | −11.6 | 3 | 0 | 317.34 | 4 |
| ZINC89797911 |
|
4.07 | −11.5 | 5 | 1 | 361.42 | 5 |
Abbreviations: 3D, three dimensional; HBD, hydrogen bond donor; HBA, hydrogen bond acceptor; MW, molecular weight; DS, docking score; 2D, two dimensional; RB, rotatable bond.