Table 1. Hit molecules from the Natural Products Atlas, as potential SARS-CoV-2 3CLpro inhibitors.
| ATLAS ID (alternative name) | 2D structure | Mr | Nrot | Nacc | Ndon | logP | K1 | K2 | Kw |
|---|---|---|---|---|---|---|---|---|---|
| NPA013652 (19-hydroxypenitrem A) |  |
650.2 | 1 | 7 | 5 | 4.78 | -9.4 | -7.1 | -9.1 |
| NPA001702 (2′,3′-Epoxymyrothecine A) |  |
518.6 | 0 | 10 | 3 | 0.66 | -8.8 | -7.3 | -8.6 |
| NPA002809 (Futalosine) |  |
414.4 | 6 | 9 | 4 | 0.10 | -8.6 | -7.9 | -8.5 |
| NPA005589 (Pseudonocardone C) |  |
510.5 | 4 | 10 | 5 | 0.91 | -8.7 | -6.8 | -8.4 |
| NPA022742 (MDN-0185) |  |
507.5 | 0 | 10 | 4 | 0.96 | -8.5 | -8.1 | -8.4 |
| NPA013618 (Pityriarubin A) |  |
526.5 | 3 | 4 | 5 | 4.69 | -8.5 | -7.9 | -8.4 |
| NPA015941 (Izumiphenazine B) |  |
468.4 | 2 | 9 | 4 | 3.45 | -8.2 | -8.4 | -8.2 |
| NPA010921 (Verrucarin Y) |  |
514.5 | 1 | 9 | 1 | 2.18 | -8.2 | -8.2 | -8.2 |
Mr: Molecular weight; Nacc: Number of hydrogen bond acceptor sites; Ndon: Number of hydrogen bond donor sites; logP: Lipophilicity; K: Docking score (in kcal mol-1).