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| SMILES: | Clc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2c3CCCCc3ccc2)cc1 |
| InChI: | InChI=1/C21H23ClN2O3S/c22-16-10-12-17(13-11-16)28(26,27)24-14-4-9-20(24)21(25)23-19-8-3-6-15-5-1-2-7-18(15)19/h3,6,8,10-13,20H,1-2,4-5,7,9,14H2,(H,23,25)/t20-/m0/s1 |
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Potential Energy Epot(MMFF94)=90.0106 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 418.945 g/mol | logS: -6.14433 | SlogP: 4.01054 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.119005 | Sterimol/B1: 2.66308 | Sterimol/B2: 3.15234 | Sterimol/B3: 5.43673 | |||
| Sterimol/B4: 9.49104 | Sterimol/L: 15.0925 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 647.439 | Positive charged surface: 367.571 | Negative charged surface: 279.868 | Volume: 376.75 | |||
| Hydrophobic surface: 584.237 | Hydrophilic surface: 63.202 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | 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.