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| SMILES: | S(CCC(NC(OCc1ccccc1)=O)C(=O)NC(CC(C)C)C(=O)[O-])C |
| InChI: | InChI=1/C19H28N2O5S/c1-13(2)11-16(18(23)24)20-17(22)15(9-10-27-3)21-19(25)26-12-14-7-5-4-6-8-14/h4-8,13,15-16H,9-12H2,1-3H3,(H,20,22)(H,21,25)(H,23,24)/p-1/t15-,16-/m0/s1 |
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Potential Energy Epot(MMFF94)=39.9891 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 395.5 g/mol | logS: -4.78976 | SlogP: 1.5817 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0747578 | Sterimol/B1: 2.51412 | Sterimol/B2: 2.73495 | Sterimol/B3: 4.70587 | |||
| Sterimol/B4: 11.9299 | Sterimol/L: 16.8817 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 720.577 | Positive charged surface: 424.447 | Negative charged surface: 296.13 | Volume: 384.25 | |||
| Hydrophobic surface: 489.086 | Hydrophilic surface: 231.491 | |||||
| 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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