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| SMILES: | S(=O)(=O)(N1CCCCC1)c1ccc(Nc2oc3c(n2)cc(S(=O)(=O)Nc2ccccc2OC) cc3)cc1 |
| InChI: | InChI=1/C25H26N4O6S2/c1-34-23-8-4-3-7-21(23)28-36(30,31)20-13-14-24-22(17-20)27-25(35-24)26-18-9-11-19(12-10-18)37(32,33)29-15-5-2-6-16-29/h3-4,7-14,17,28H,2,5-6,15-16H2,1H3,(H,26,27) |
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Potential Energy Epot(MMFF94)=81.1235 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 542.637 g/mol | logS: -6.61688 | SlogP: 4.5554 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0663021 | Sterimol/B1: 1.99546 | Sterimol/B2: 4.17826 | Sterimol/B3: 5.73988 | |||
| Sterimol/B4: 8.37949 | Sterimol/L: 20.1294 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 807.435 | Positive charged surface: 500.098 | Negative charged surface: 307.337 | Volume: 465.875 | |||
| Hydrophobic surface: 607.949 | Hydrophilic surface: 199.486 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| 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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Ions/Tautomers related molecules: no related molecules available.