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| SMILES: | S(=O)(=O)([O-])CCCCC(CCCCC)c1ccccc1 |
| InChI: | InChI=1/C16H26O3S/c1-2-3-5-10-15(16-11-6-4-7-12-16)13-8-9-14-20(17,18)19/h4,6-7,11-12,15H,2-3,5,8-10,13-14H2,1H3,(H,17,18,19)/p-1/t15-/m0/s1 |
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Potential Energy Epot(MMFF94)=31.1013 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 297.439 g/mol | logS: -5.32029 | SlogP: 4.066 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0761364 | Sterimol/B1: 3.09109 | Sterimol/B2: 3.73309 | Sterimol/B3: 3.75439 | |||
| Sterimol/B4: 8.40662 | Sterimol/L: 18.0087 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 591.024 | Positive charged surface: 365.961 | Negative charged surface: 225.063 | Volume: 302.25 | |||
| Hydrophobic surface: 452.988 | Hydrophilic surface: 138.036 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 0 | Acid groups: 3 | 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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