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| SMILES: | S(=O)(=O)([O-])c1cc(N=Nc2ccc(N=Nc3ccc(S(=O)(=O)[O-])cc3)cc2) c(O)c2c1ccc(N)c2 |
| InChI: | InChI=1/C22H17N5O7S2/c23-13-1-10-18-19(11-13)22(28)20(12-21(18)36(32,33)34)27-26-15-4-2-14(3-5-15)24-25-16-6-8-17(9-7-16)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)=107.177 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: 0.00826269 | Sterimol/B1: 2.42785 | Sterimol/B2: 4.00182 | Sterimol/B3: 5.08247 | |||
| Sterimol/B4: 6.30141 | Sterimol/L: 23.8786 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 765.634 | Positive charged surface: 301.513 | Negative charged surface: 453.98 | Volume: 419.625 | |||
| Hydrophobic surface: 456.757 | Hydrophilic surface: 308.877 | |||||
| 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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