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| SMILES: | S(=O)(=O)([O-])c1cc2c(ccc(N)c2)c(O)c1N=Nc1ccc(N=Nc2ccc(S(=O) (=O)[O-])cc2)cc1 |
| InChI: | InChI=1/C22H17N5O7S2/c23-14-1-10-19-13(11-14)12-20(36(32,33)34)21(22(19)28)27-26-16-4-2-15(3-5-16)24-25-17-6-8-18(9-7-17)35(29,30)31/h1-12,28H,23H2,(H,29,30,31)(H,32,33,34)/p-2/b25-24+,27-26+ |
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Potential Energy Epot(MMFF94)=101.605 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 525.522 g/mol | logS: -6.65047 | SlogP: 4.7666 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0147474 | Sterimol/B1: 2.62661 | Sterimol/B2: 3.1607 | Sterimol/B3: 3.6898 | |||
| Sterimol/B4: 7.52369 | Sterimol/L: 24.6626 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 746.534 | Positive charged surface: 298.18 | Negative charged surface: 438.272 | Volume: 416.875 | |||
| Hydrophobic surface: 449.427 | Hydrophilic surface: 297.107 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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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