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| SMILES: | S(=O)(=O)([O-])c1cc2c(ccc(NC(=O)c3ccccc3)c2)c(O)c1N=Nc1cc2c( cc1)c(O)cc(S(=O)(=O)[O-])c2 |
| InChI: | InChI=1/C27H19N3O9S2/c31-23-14-20(40(34,35)36)12-16-11-19(7-8-21(16)23)29-30-25-24(41(37,38)39)13-17-10-18(6-9-22(17)26(25)32)28-27(33)15-4-2-1-3-5-15/h1-14,31-32H,(H,28,33)(H,34,35,36)(H,37,38,39)/p-2/b30-29+ |
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Potential Energy Epot(MMFF94)=108.806 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 591.577 g/mol | logS: -8.52271 | SlogP: 4.8801 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.00894704 | Sterimol/B1: 2.88022 | Sterimol/B2: 3.9449 | Sterimol/B3: 5.80454 | |||
| Sterimol/B4: 6.73645 | Sterimol/L: 25.137 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 820.961 | Positive charged surface: 313.602 | Negative charged surface: 485.437 | Volume: 477.5 | |||
| Hydrophobic surface: 507.099 | Hydrophilic surface: 313.862 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 6 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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