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| SMILES: | S(=O)(=O)([O-])c1cc2c(cc1C(C)(C)C)cc(S(=O)(=O)[O-])cc2C(C)(C )C |
| InChI: | InChI=1/C18H24O6S2/c1-17(2,3)14-9-12(25(19,20)21)7-11-8-15(18(4,5)6)16(10-13(11)14)26(22,23)24/h7-10H,1-6H3,(H,19,20,21)(H,22,23,24)/p-2 |
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Potential Energy Epot(MMFF94)=110.754 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 398.5 g/mol | logS: -7.23165 | SlogP: 3.243 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0915493 | Sterimol/B1: 2.93575 | Sterimol/B2: 4.3819 | Sterimol/B3: 5.32549 | |||
| Sterimol/B4: 7.03469 | Sterimol/L: 13.78 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 578.55 | Positive charged surface: 261.258 | Negative charged surface: 307.018 | Volume: 346.25 | |||
| Hydrophobic surface: 298.591 | Hydrophilic surface: 279.959 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 0 | Acid groups: 6 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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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