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| SMILES: | S(C(c1ccccc1)c1ccccc1)CC(NC(=O)C(NC(=O)c1ccccc1)C)C(=O)[O-] |
| InChI: | InChI=1/C26H26N2O4S/c1-18(27-25(30)21-15-9-4-10-16-21)24(29)28-22(26(31)32)17-33-23(19-11-5-2-6-12-19)20-13-7-3-8-14-20/h2-16,18,22-23H,17H2,1H3,(H,27,30)(H,28,29)(H,31,32)/p-1/t18-,22+/m1/s1 |
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Potential Energy Epot(MMFF94)=105.176 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 461.562 g/mol | logS: -6.81476 | SlogP: 2.6579 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.090031 | Sterimol/B1: 2.27935 | Sterimol/B2: 5.95167 | Sterimol/B3: 6.22978 | |||
| Sterimol/B4: 8.08968 | Sterimol/L: 20.1811 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 774.624 | Positive charged surface: 406.503 | Negative charged surface: 368.12 | Volume: 446.125 | |||
| Hydrophobic surface: 596.385 | Hydrophilic surface: 178.239 | |||||
| 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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