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| SMILES: | s1c2cc(ccc2nc1-c1ccc(NC(=O)C2CC(=CCC2C(=O)[O-])C)cc1)C |
| InChI: | InChI=1/C23H22N2O3S/c1-13-3-9-17(23(27)28)18(11-13)21(26)24-16-7-5-15(6-8-16)22-25-19-10-4-14(2)12-20(19)29-22/h3-8,10,12,17-18H,9,11H2,1-2H3,(H,24,26)(H,27,28)/p-1/t17-,18+/m0/s1 |
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Potential Energy Epot(MMFF94)=37.6671 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 405.498 g/mol | logS: -5.94981 | SlogP: 3.93262 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0283509 | Sterimol/B1: 3.58799 | Sterimol/B2: 3.63148 | Sterimol/B3: 4.76291 | |||
| Sterimol/B4: 5.1138 | Sterimol/L: 20.9187 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 673.528 | Positive charged surface: 379.082 | Negative charged surface: 294.446 | Volume: 378.625 | |||
| Hydrophobic surface: 548.459 | Hydrophilic surface: 125.069 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | 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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