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| SMILES: | S(O)(=O)(=O)c1cc(N=Nc2ccc(N=Nc3ccc(S(O)(=O)=O)cc3)cc2)c(O)c2 c1ccc(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)/b25-24+,27-26+ |
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Potential Energy Epot(MMFF94)=116.44 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 527.538 g/mol | logS: -6.50743 | SlogP: 4.3204 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.003967 | Sterimol/B1: 2.53644 | Sterimol/B2: 3.29722 | Sterimol/B3: 3.97523 | |||
| Sterimol/B4: 7.62887 | Sterimol/L: 24.2575 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 782.13 | Positive charged surface: 365.325 | Negative charged surface: 405.734 | Volume: 421.75 | |||
| Hydrophobic surface: 450.151 | Hydrophilic surface: 331.979 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 8 | Hydrogen bond acceptors: 11 | 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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