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| SMILES: | S1CC(NC(CCc2ccccc2)C(OCC)=O)C(=O)N(CC1c1sccc1)CC(=O)[O-] |
| InChI: | InChI=1/C23H28N2O5S2/c1-2-30-23(29)17(11-10-16-7-4-3-5-8-16)24-18-15-32-20(19-9-6-12-31-19)13-25(22(18)28)14-21(26)27/h3-9,12,17-18,20,24H,2,10-11,13-15H2,1H3,(H,26,27)/p-1/t17-,18+,20+/m1/s1 |
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Potential Energy Epot(MMFF94)=106.357 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 475.61 g/mol | logS: -5.16216 | SlogP: 1.73267 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0960471 | Sterimol/B1: 2.36647 | Sterimol/B2: 2.4852 | Sterimol/B3: 5.54579 | |||
| Sterimol/B4: 10.8252 | Sterimol/L: 17.1818 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 765.473 | Positive charged surface: 420.527 | Negative charged surface: 344.947 | Volume: 443.375 | |||
| Hydrophobic surface: 579.405 | Hydrophilic surface: 186.068 | |||||
| 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: 0 | ||||
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