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| SMILES: | s1c2CC(CCc2c(C(OCC)=O)c1NC(=O)C([NH+]1CCN(S(=O)(=O)c2sccc2)C C1)C)C |
| InChI: | InChI=1/C23H31N3O5S3/c1-4-31-23(28)20-17-8-7-15(2)14-18(17)33-22(20)24-21(27)16(3)25-9-11-26(12-10-25)34(29,30)19-6-5-13-32-19/h5-6,13,15-16H,4,7-12,14H2,1-3H3,(H,24,27)/p+1/t15-,16+/m0/s1 |
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Potential Energy Epot(MMFF94)=73.1694 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 526.723 g/mol | logS: -5.88741 | SlogP: 2.02744 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0440841 | Sterimol/B1: 2.47298 | Sterimol/B2: 2.51922 | Sterimol/B3: 5.56971 | |||
| Sterimol/B4: 10.7973 | Sterimol/L: 19.4538 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 808.345 | Positive charged surface: 522.291 | Negative charged surface: 286.054 | Volume: 473.75 | |||
| Hydrophobic surface: 627.388 | Hydrophilic surface: 180.957 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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