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| SMILES: | s1cccc1C(Nc1cc(ccc1)C(=O)[O-])C(=O)NCC1OCCC1 |
| InChI: | InChI=1/C18H20N2O4S/c21-17(19-11-14-6-2-8-24-14)16(15-7-3-9-25-15)20-13-5-1-4-12(10-13)18(22)23/h1,3-5,7,9-10,14,16,20H,2,6,8,11H2,(H,19,21)(H,22,23)/p-1/t14-,16+/m0/s1 |
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Potential Energy Epot(MMFF94)=73.6769 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 359.426 g/mol | logS: -3.85335 | SlogP: 1.6555 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0888063 | Sterimol/B1: 2.36097 | Sterimol/B2: 5.00589 | Sterimol/B3: 5.95311 | |||
| Sterimol/B4: 5.97393 | Sterimol/L: 18.0369 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 620.156 | Positive charged surface: 349.131 | Negative charged surface: 271.026 | Volume: 332.375 | |||
| Hydrophobic surface: 473.851 | Hydrophilic surface: 146.305 | |||||
| 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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