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| SMILES: | S1C2N(C(=O)C2NC(=O)C(N)c2ccc(O)cc2)C(C(=O)[O-])=C(C1)CSc1n[n H]nc1 |
| InChI: | InChI=1/C18H18N6O5S2/c19-12(8-1-3-10(25)4-2-8)15(26)21-13-16(27)24-14(18(28)29)9(7-31-17(13)24)6-30-11-5-20-23-22-11/h1-5,12-13,17,25H,6-7,19H2,(H,21,26)(H,28,29)(H,20,22,23)/p-1/t12-,13+,17-/m1/s1 |
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Potential Energy Epot(MMFF94)=82.5302 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 461.503 g/mol | logS: -4.01784 | SlogP: -1.1982 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.10746 | Sterimol/B1: 3.36411 | Sterimol/B2: 4.58086 | Sterimol/B3: 5.219 | |||
| Sterimol/B4: 7.38363 | Sterimol/L: 16.4776 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 680.267 | Positive charged surface: 335.916 | Negative charged surface: 322.289 | Volume: 383.5 | |||
| Hydrophobic surface: 252.646 | Hydrophilic surface: 427.621 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 6 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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