Table 2.
The seven compounds obtained by molecular docking screening and their features.
| Compound (ZINC cod) |
Structure | Molecular weight*
(g·mol−1) |
H-bond donor* |
H-bond acceptor* |
xlogP* | Rotatable bonds* |
|---|---|---|---|---|---|---|
| A (1249551) |
|
482.6 | 1 | 5 | 1.1 | 7 |
| B (1280061) |
|
478.6 | 0 | 5 | 2.42 | 4 |
| C (1771471) |
|
422.6 | 1 | 2 | 2.24 | 5 |
| D (2417539) |
|
466.5 | 1 | 8 | 1.73 | 5 |
| E (4311794) |
|
300.4 | 0 | 1 | 1.03 | 1 |
| F (4372347) |
|
424.6 | 0 | 4 | 1.73 | 2 |
| G (4937122) |
|
398.5 | 0 | 4 | 1.12 | 1 |
*Data from ZINC databank.