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| SMILES: | S(O)(=O)(=O)c1cc2c(cc1)c(NN=Nc1ccc(N=NNc3c4c(cc(S(O)(=O)=O)c c4)ccc3)cc1)ccc2 |
| InChI: | InChI=1/C26H20N6O6S2/c33-39(34,35)21-11-13-23-17(15-21)3-1-5-25(23)29-31-27-19-7-9-20(10-8-19)28-32-30-26-6-2-4-18-16-22(40(36,37)38)12-14-24(18)26/h1-16H,(H,27,29)(H,28,30)(H,33,34,35)(H,36,37,38) |
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Potential Energy Epot(MMFF94)=117.606 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 576.614 g/mol | logS: -8.42096 | SlogP: 5.5766 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.00297922 | Sterimol/B1: 2.36259 | Sterimol/B2: 2.47142 | Sterimol/B3: 3.24041 | |||
| Sterimol/B4: 8.36193 | Sterimol/L: 28.3344 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 864.769 | Positive charged surface: 349.907 | Negative charged surface: 492.719 | Volume: 478.625 | |||
| Hydrophobic surface: 591.032 | Hydrophilic surface: 273.737 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 8 | Hydrogen bond acceptors: 10 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 3 | Oprea's lead like rule: 0 | ||||
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