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| SMILES: | s1c2c([n+](CCCS(=O)(=O)[O-])c1\C=C(\C=C\1/Sc3c(N/1CCCS(=O)(= O)[O-])cccc3)/C)cccc2 |
| InChI: | InChI=1/C24H26N2O6S4/c1-18(16-23-25(12-6-14-35(27,28)29)19-8-2-4-10-21(19)33-23)17-24-26(13-7-15-36(30,31)32)20-9-3-5-11-22(20)34-24/h2-5,8-11,16-17H,6-7,12-15H2,1H3,(H-,27,28,29,30,31,32)/p-1 |
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Potential Energy Epot(MMFF94)=77.7558 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 565.736 g/mol | logS: -6.0925 | SlogP: 4.1828 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.154633 | Sterimol/B1: 2.07983 | Sterimol/B2: 5.01034 | Sterimol/B3: 5.62024 | |||
| Sterimol/B4: 9.75167 | Sterimol/L: 19.4839 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 813.2 | Positive charged surface: 373.314 | Negative charged surface: 439.887 | Volume: 479 | |||
| Hydrophobic surface: 551.131 | Hydrophilic surface: 262.069 | |||||
| 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: 1 | ||||
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