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| SMILES: | s1cccc1C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)[O-])C |
| InChI: | InChI=1/C17H18N2O4S/c1-11(18-16(21)14-8-5-9-24-14)15(20)19-13(17(22)23)10-12-6-3-2-4-7-12/h2-9,11,13H,10H2,1H3,(H,18,21)(H,19,20)(H,22,23)/p-1/t11-,13+/m1/s1 |
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Potential Energy Epot(MMFF94)=54.1786 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 345.399 g/mol | logS: -3.92312 | SlogP: 0.34377 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.142509 | Sterimol/B1: 2.30491 | Sterimol/B2: 4.24978 | Sterimol/B3: 5.88858 | |||
| Sterimol/B4: 7.00728 | Sterimol/L: 15.3916 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 577.76 | Positive charged surface: 281.573 | Negative charged surface: 296.186 | Volume: 316 | |||
| Hydrophobic surface: 415.219 | Hydrophilic surface: 162.541 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 2 | 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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