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| SMILES: | S(CCC(NC(OCc1ccccc1)=O)C(=O)NC(C(C)C)C(=O)[O-])C |
| InChI: | InChI=1/C18H26N2O5S/c1-12(2)15(17(22)23)20-16(21)14(9-10-26-3)19-18(24)25-11-13-7-5-4-6-8-13/h4-8,12,14-15H,9-11H2,1-3H3,(H,19,24)(H,20,21)(H,22,23)/p-1/t14-,15-/m0/s1 |
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Potential Energy Epot(MMFF94)=41.4532 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 381.473 g/mol | logS: -3.96109 | SlogP: 1.1916 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0557579 | Sterimol/B1: 3.02086 | Sterimol/B2: 3.59616 | Sterimol/B3: 3.62689 | |||
| Sterimol/B4: 11.1144 | Sterimol/L: 17.2404 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 695.227 | Positive charged surface: 400.494 | Negative charged surface: 294.734 | Volume: 366.25 | |||
| Hydrophobic surface: 469.014 | Hydrophilic surface: 226.213 | |||||
| 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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