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| SMILES: | S1C2N(C(C(=O)[O-])C1(C)C)C(=O)C2NC(=O)C(N)c1ccccc1 |
| InChI: | InChI=1/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/p-1/t9-,10-,11+,14+/m1/s1 |
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Potential Energy Epot(MMFF94)=101.94 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 348.403 g/mol | logS: -3.36995 | SlogP: -0.9211 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.141789 | Sterimol/B1: 2.77696 | Sterimol/B2: 3.11858 | Sterimol/B3: 5.61798 | |||
| Sterimol/B4: 6.09241 | Sterimol/L: 14.316 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 571.539 | Positive charged surface: 285.114 | Negative charged surface: 265.724 | Volume: 312.5 | |||
| Hydrophobic surface: 302.292 | Hydrophilic surface: 269.247 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 2 | 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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