Table 1.
Physiochemical properties of the top-hit ligands retrieved during the study
| NSPs | Top-hit ligands | Physiochemical properties | |
|---|---|---|---|
| NSP1 | Ceftolozane | Formula | C23H30N12O8S2 |
| Molecular weight | 666.69 g/mol | ||
| Num. heavy atoms | 45 | ||
| Num. arom. heavy atoms | 10 | ||
| Fraction Csp3 | 0.43 | ||
| Num. rotatable bonds | 15 | ||
| Num. H-bond acceptors | 12 | ||
| Num. H-bond donors | 7 | ||
| Molar Refractivity | 162.87 | ||
| Log Po/w (XLOGP3) | − 3.84 | ||
| Log S (ESOL) | − 0.73 | ||
| NSP4 | Amphotericin B | Formula | C47H73NO17 |
| Molecular weight | 924.08 g/mol | ||
| Num. heavy atoms | 65 | ||
| Num. arom. heavy atoms | 0 | ||
| Fraction Csp3 | 0.66 | ||
| Num. rotatable bonds | 3 | ||
| Num. H-bond acceptors | 18 | ||
| Num. H-bond donors | 12 | ||
| Molar Refractivity | 239.06 | ||
| Log Po/w (XLOGP3) | 0.00 | ||
| Log S (ESOL) | − 5.37 | ||
| NSP6 | Sucrose | Formula | C12H22O11 |
| Molecular weight | 342.30 g/mol | ||
| Num. heavy atoms | 23 | ||
| Num. arom. heavy atoms | 0 | ||
| Fraction Csp3 | 1.00 | ||
| Num. rotatable bonds | 5 | ||
| Num. H-bond acceptors | 11 | ||
| Num. H-bond donors | 8 | ||
| Molar Refractivity | 68.16 | ||
| Log Po/w (XLOGP3) | − 3.70 | ||
| Log S (ESOL) | 0.70 | ||
| NSP13 | Acarbose | Formula | C25H43NO18 |
| Molecular weight | 645.60 g/mol | ||
| Num. heavy atoms | 44 | ||
| Num. arom. heavy atoms | 0 | ||
| Fraction Csp3 | 0.92 | ||
| Num. rotatable bonds | 9 | ||
| Num. H-bond acceptors | 19 | ||
| Num. H-bond donors | 14 | ||
| Molar Refractivity | 136.69 | ||
| Log Po/w (XLOGP3) | − 8.53 | ||
| Log S (ESOL) | 2.13 | ||