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| SMILES: | S(C(=O)C)CC(C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)[O-])C |
| InChI: | InChI=1/C20H26N2O5S/c1-13(12-28-14(2)23)19(25)22-10-6-9-17(22)18(24)21-16(20(26)27)11-15-7-4-3-5-8-15/h3-5,7-8,13,16-17H,6,9-12H2,1-2H3,(H,21,24)(H,26,27)/p-1/t13-,16+,17+/m1/s1 |
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Potential Energy Epot(MMFF94)=68.6208 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 405.495 g/mol | logS: -3.93797 | SlogP: 0.37057 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.147546 | Sterimol/B1: 2.76344 | Sterimol/B2: 5.88283 | Sterimol/B3: 5.93453 | |||
| Sterimol/B4: 6.18384 | Sterimol/L: 17.0475 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 634.564 | Positive charged surface: 374.577 | Negative charged surface: 259.987 | Volume: 383.375 | |||
| Hydrophobic surface: 435.94 | Hydrophilic surface: 198.624 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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