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| SMILES: | S1CC(C)C(=NC1C(NC(=O)Cc1sccc1)C(=O)[O-])C(=O)[O-] |
| InChI: | InChI=1/C14H16N2O5S2/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/h2-4,7,11-12H,5-6H2,1H3,(H,15,17)(H,18,19)(H,20,21)/p-2/t7-,11-,12+/m1/s1 |
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Potential Energy Epot(MMFF94)=90.4746 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 354.407 g/mol | logS: -3.44299 | SlogP: -1.57483 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.055268 | Sterimol/B1: 3.02134 | Sterimol/B2: 3.9551 | Sterimol/B3: 4.01135 | |||
| Sterimol/B4: 7.00866 | Sterimol/L: 16.7758 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 559.563 | Positive charged surface: 259.63 | Negative charged surface: 299.933 | Volume: 296.5 | |||
| Hydrophobic surface: 320.008 | Hydrophilic surface: 239.555 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 4 | 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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