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| SMILES: | S(CCC(NC=O)C(=O)NC(C(=O)NC(CC(C)C)C(=O)[O-])C)C |
| InChI: | InChI=1/C15H27N3O5S/c1-9(2)7-12(15(22)23)18-13(20)10(3)17-14(21)11(16-8-19)5-6-24-4/h8-12H,5-7H2,1-4H3,(H,16,19)(H,17,21)(H,18,20)(H,22,23)/p-1/t10-,11-,12-/m0/s1 |
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Potential Energy Epot(MMFF94)=53.6388 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 360.455 g/mol | logS: -3.3411 | SlogP: -1.3604 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0832373 | Sterimol/B1: 2.7425 | Sterimol/B2: 3.12254 | Sterimol/B3: 4.82762 | |||
| Sterimol/B4: 8.6219 | Sterimol/L: 16.0174 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 652.39 | Positive charged surface: 405.816 | Negative charged surface: 246.574 | Volume: 343.5 | |||
| Hydrophobic surface: 349.089 | Hydrophilic surface: 303.301 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | 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: 0 | Oprea's lead like rule: 1 | ||||
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