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| SMILES: | Clc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)NC(C(C)C)c1[nH+]c2c([nH]1) cccc2 |
| InChI: | InChI=1/C23H27ClN4O3S/c1-15(2)21(22-25-19-8-4-5-9-20(19)26-22)27-23(29)17-14-16(10-11-18(17)24)32(30,31)28-12-6-3-7-13-28/h4-5,8-11,14-15,21H,3,6-7,12-13H2,1-2H3,(H,25,26)(H,27,29)/p+1/t21-/m0/s1 |
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Potential Energy Epot(MMFF94)=41.929 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 476.021 g/mol | logS: -5.65879 | SlogP: 4.0326 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.127153 | Sterimol/B1: 3.3489 | Sterimol/B2: 4.20177 | Sterimol/B3: 5.89426 | |||
| Sterimol/B4: 8.99261 | Sterimol/L: 15.1739 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 709.476 | Positive charged surface: 433.897 | Negative charged surface: 275.58 | Volume: 436.5 | |||
| Hydrophobic surface: 548.864 | Hydrophilic surface: 160.612 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 2 | |||
| Chiral centers: 1 | ||||||
| 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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Ions/Tautomers related molecules
