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| SMILES: | Clc1cc2N(CCCS(=O)(=O)[O-])/C(/Sc2cc1)=C/c1sc2c([n+]1CCCS(=O) (=O)[O-])cc(Cl)cc2 |
| InChI: | InChI=1/C21H20Cl2N2O6S4/c22-14-3-5-18-16(11-14)24(7-1-9-34(26,27)28)20(32-18)13-21-25(8-2-10-35(29,30)31)17-12-15(23)4-6-19(17)33-21/h3-6,11-13H,1-2,7-10H2,(H-,26,27,28,29,30,31)/p-1 |
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Potential Energy Epot(MMFF94)=51.9195 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 594.561 g/mol | logS: -6.72486 | SlogP: 4.5433 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.339472 | Sterimol/B1: 3.15781 | Sterimol/B2: 4.81049 | Sterimol/B3: 8.17349 | |||
| Sterimol/B4: 9.63865 | Sterimol/L: 18.2075 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 764.036 | Positive charged surface: 271.896 | Negative charged surface: 492.14 | Volume: 458.625 | |||
| Hydrophobic surface: 519.214 | Hydrophilic surface: 244.822 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 0 | Acid groups: 6 | Basic groups: 1 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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