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| SMILES: | S(SCC(NC(=O)C(F)(F)F)C(=O)[O-])CC(NC(=O)C(F)(F)F)C(=O)[O-] |
| InChI: | InChI=1/C10H10F6N2O6S2/c11-9(12,13)7(23)17-3(5(19)20)1-25-26-2-4(6(21)22)18-8(24)10(14,15)16/h3-4H,1-2H2,(H,17,23)(H,18,24)(H,19,20)(H,21,22)/p-2/t3-,4-/m0/s1 |
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Potential Energy Epot(MMFF94)=100.602 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 430.302 g/mol | logS: -4.70992 | SlogP: -1.1984 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.187728 | Sterimol/B1: 3.55173 | Sterimol/B2: 3.69597 | Sterimol/B3: 4.67213 | |||
| Sterimol/B4: 6.47863 | Sterimol/L: 13.8215 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 555.153 | Positive charged surface: 135.679 | Negative charged surface: 419.474 | Volume: 281.25 | |||
| Hydrophobic surface: 71.4252 | Hydrophilic surface: 483.7278 | |||||
| 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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