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| SMILES: | S(SCC(NC(=O)C)C(=O)[O-])CC(NC(=O)C)C(=O)[O-] |
| InChI: | InChI=1/C10H16N2O6S2/c1-5(13)11-7(9(15)16)3-19-20-4-8(10(17)18)12-6(2)14/h7-8H,3-4H2,1-2H3,(H,11,13)(H,12,14)(H,15,16)(H,17,18)/p-2/t7-,8+ |
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Potential Energy Epot(MMFF94)=36.1003 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 322.362 g/mol | logS: -2.55866 | SlogP: -3.123 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0751168 | Sterimol/B1: 3.07481 | Sterimol/B2: 3.47715 | Sterimol/B3: 3.50758 | |||
| Sterimol/B4: 7.44765 | Sterimol/L: 14.2585 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 541.676 | Positive charged surface: 261.86 | Negative charged surface: 279.815 | Volume: 267.5 | |||
| Hydrophobic surface: 240.725 | Hydrophilic surface: 300.951 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 4 | 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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