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| SMILES: | S1C2N(C(C(=O)[O-])C1(C)C)C(=O)C2NC(=O)C(NC(=O)N1CCN(S(=O)(=O )C)C1=O)c1ccccc1 |
| InChI: | InChI=1/C21H25N5O8S2/c1-21(2)14(18(29)30)26-16(28)13(17(26)35-21)22-15(27)12(11-7-5-4-6-8-11)23-19(31)24-9-10-25(20(24)32)36(3,33)34/h4-8,12-14,17H,9-10H2,1-3H3,(H,22,27)(H,23,31)(H,29,30)/p-1/t12-,13-,14+,17+/m1/s1 |
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Potential Energy Epot(MMFF94)=52.3762 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 538.582 g/mol | logS: -4.08086 | SlogP: -1.473 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0765622 | Sterimol/B1: 2.44429 | Sterimol/B2: 4.35319 | Sterimol/B3: 6.89765 | |||
| Sterimol/B4: 7.06043 | Sterimol/L: 20.9177 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 775.735 | Positive charged surface: 390.847 | Negative charged surface: 363.994 | Volume: 450.625 | |||
| Hydrophobic surface: 430.885 | Hydrophilic surface: 344.85 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 6 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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