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| SMILES: | S(CCC(NC(=O)C(N1C(=O)c2c(NC1=O)cccc2)CC(C)C)C(=O)[O-])C |
| InChI: | InChI=1/C19H25N3O5S/c1-11(2)10-15(16(23)20-14(18(25)26)8-9-28-3)22-17(24)12-6-4-5-7-13(12)21-19(22)27/h4-7,11,14-15H,8-10H2,1-3H3,(H,20,23)(H,21,27)(H,25,26)/p-1/t14-,15-/m0/s1 |
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Potential Energy Epot(MMFF94)=41.2916 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 406.483 g/mol | logS: -5.01384 | SlogP: 1.0768 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.142293 | Sterimol/B1: 2.11321 | Sterimol/B2: 3.89046 | Sterimol/B3: 4.17865 | |||
| Sterimol/B4: 11.4711 | Sterimol/L: 14.7864 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 674.031 | Positive charged surface: 376.522 | Negative charged surface: 297.509 | Volume: 375.25 | |||
| Hydrophobic surface: 425.638 | Hydrophilic surface: 248.393 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | 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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