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| SMILES: | Clc1ccc(S(=O)(=O)N2CCN(CC2)C(=O)CCC(=O)NC2CCCc3c2cccc3)cc1 |
| InChI: | InChI=1/C24H28ClN3O4S/c25-19-8-10-20(11-9-19)33(31,32)28-16-14-27(15-17-28)24(30)13-12-23(29)26-22-7-3-5-18-4-1-2-6-21(18)22/h1-2,4,6,8-11,22H,3,5,7,12-17H2,(H,26,29)/t22-/m1/s1 |
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Potential Energy Epot(MMFF94)=78.215 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 490.024 g/mol | logS: -4.85332 | SlogP: 3.24237 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0379875 | Sterimol/B1: 2.8795 | Sterimol/B2: 3.20203 | Sterimol/B3: 4.63932 | |||
| Sterimol/B4: 8.57461 | Sterimol/L: 20.7367 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 765.548 | Positive charged surface: 452.454 | Negative charged surface: 313.094 | Volume: 440.5 | |||
| Hydrophobic surface: 648.11 | Hydrophilic surface: 117.438 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| 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: no related molecules available.