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| SMILES: | S(=O)(=O)([O-])c1cc(N(Cc2ccc(S(=O)(=O)[O-])cc2)CC)ccc1 |
| InChI: | InChI=1/C15H17NO6S2/c1-2-16(13-4-3-5-15(10-13)24(20,21)22)11-12-6-8-14(9-7-12)23(17,18)19/h3-10H,2,11H2,1H3,(H,17,18,19)(H,20,21,22)/p-2 |
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Potential Energy Epot(MMFF94)=72.2842 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 369.418 g/mol | logS: -3.65058 | SlogP: 1.7877 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.131403 | Sterimol/B1: 2.29276 | Sterimol/B2: 3.8847 | Sterimol/B3: 4.14314 | |||
| Sterimol/B4: 8.06293 | Sterimol/L: 16.0526 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 570.529 | Positive charged surface: 223.641 | Negative charged surface: 346.887 | Volume: 304.625 | |||
| Hydrophobic surface: 315.499 | Hydrophilic surface: 255.03 | |||||
| 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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