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| SMILES: | S1CCCC1CC(=O)NC(C(=O)[O-])C1SCC(C)C(=N1)C(=O)[O-] |
| InChI: | InChI=1/C14H20N2O5S2/c1-7-6-23-12(16-10(7)13(18)19)11(14(20)21)15-9(17)5-8-3-2-4-22-8/h7-8,11-12H,2-6H2,1H3,(H,15,17)(H,18,19)(H,20,21)/p-2/t7-,8+,11-,12+/m0/s1 |
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Potential Energy Epot(MMFF94)=83.4764 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 358.439 g/mol | logS: -3.23313 | SlogP: -1.5933 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.060531 | Sterimol/B1: 2.85986 | Sterimol/B2: 3.41288 | Sterimol/B3: 4.43551 | |||
| Sterimol/B4: 8.00583 | Sterimol/L: 15.0298 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 572.885 | Positive charged surface: 310.843 | Negative charged surface: 262.042 | Volume: 306.75 | |||
| Hydrophobic surface: 290.693 | Hydrophilic surface: 282.192 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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