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| SMILES: | s1cccc1-c1cc2c(NC(=O)C3N(CCC3NC(=O)COCC(=O)[O-])C2=O)cc1 |
| InChI: | InChI=1/C20H19N3O6S/c24-16(9-29-10-17(25)26)21-14-5-6-23-18(14)19(27)22-13-4-3-11(8-12(13)20(23)28)15-2-1-7-30-15/h1-4,7-8,14,18H,5-6,9-10H2,(H,21,24)(H,22,27)(H,25,26)/p-1/t14-,18-/m0/s1 |
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Potential Energy Epot(MMFF94)=104.87 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 428.445 g/mol | logS: -4.74699 | SlogP: -0.167 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.151619 | Sterimol/B1: 3.63625 | Sterimol/B2: 4.26114 | Sterimol/B3: 4.86084 | |||
| Sterimol/B4: 7.82054 | Sterimol/L: 17.1597 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 679.538 | Positive charged surface: 368.551 | Negative charged surface: 310.987 | Volume: 370.5 | |||
| Hydrophobic surface: 451.874 | Hydrophilic surface: 227.664 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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