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| SMILES: | S1C2N(C(C(=O)[O-])C1(C)C)C(=O)C2NC(=O)C(C(=O)[O-])c1ccsc1 |
| InChI: | InChI=1/C15H16N2O6S2/c1-15(2)9(14(22)23)17-11(19)8(12(17)25-15)16-10(18)7(13(20)21)6-3-4-24-5-6/h3-5,7-9,12H,1-2H3,(H,16,18)(H,20,21)(H,22,23)/p-2/t7-,8-,9+,12-/m1/s1 |
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Potential Energy Epot(MMFF94)=68.3224 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 382.417 g/mol | logS: -3.52466 | SlogP: -2.1214 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0917905 | Sterimol/B1: 2.74466 | Sterimol/B2: 3.03563 | Sterimol/B3: 4.9514 | |||
| Sterimol/B4: 6.18473 | Sterimol/L: 16.0276 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 561.035 | Positive charged surface: 202.119 | Negative charged surface: 328.653 | Volume: 311.875 | |||
| Hydrophobic surface: 289.867 | Hydrophilic surface: 271.168 | |||||
| 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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