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| SMILES: | S(CCC(N1C(=O)c2c(NC1=O)cccc2)C(=O)NC(CC(C)C)C(=O)[O-])C |
| InChI: | InChI=1/C19H25N3O5S/c1-11(2)10-14(18(25)26)20-16(23)15(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)=44.3227 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: 0.155912 | Sterimol/B1: 2.12351 | Sterimol/B2: 4.45649 | Sterimol/B3: 6.68548 | |||
| Sterimol/B4: 8.55779 | Sterimol/L: 14.9337 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 670.965 | Positive charged surface: 375.368 | Negative charged surface: 295.597 | Volume: 377.375 | |||
| Hydrophobic surface: 422.558 | Hydrophilic surface: 248.407 | |||||
| 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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