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| SMILES: | S(=O)(=O)([O-])c1cc2c(c(O)c1N=Nc1ccc(NCC)cc1)c(O)cc(S(=O)(=O )[O-])c2 |
| InChI: | InChI=1/C18H17N3O8S2/c1-2-19-11-3-5-12(6-4-11)20-21-17-15(31(27,28)29)8-10-7-13(30(24,25)26)9-14(22)16(10)18(17)23/h3-9,19,22-23H,2H2,1H3,(H,24,25,26)(H,27,28,29)/p-2/b21-20+ |
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Potential Energy Epot(MMFF94)=65.6595 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 465.463 g/mol | logS: -4.79851 | SlogP: 2.9064 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0112624 | Sterimol/B1: 2.73938 | Sterimol/B2: 3.56978 | Sterimol/B3: 4.50791 | |||
| Sterimol/B4: 6.44151 | Sterimol/L: 21.0108 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 663.406 | Positive charged surface: 272.757 | Negative charged surface: 377.896 | Volume: 363.125 | |||
| Hydrophobic surface: 360.223 | Hydrophilic surface: 303.183 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | 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: 1 | Oprea's lead like rule: 0 | ||||
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