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| SMILES: | S(=O)(=O)([O-])c1c2c(c(O)c(N=Nc3ccc(N=Nc4ccc(S(=O)(=O)[O-])c c4)cc3)cc2)c(N)cc1 |
| InChI: | InChI=1/C22H17N5O7S2/c23-18-10-12-20(36(32,33)34)17-9-11-19(22(28)21(17)18)27-26-14-3-1-13(2-4-14)24-25-15-5-7-16(8-6-15)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)=117.207 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: 0.00803662 | Sterimol/B1: 2.561 | Sterimol/B2: 3.2913 | Sterimol/B3: 3.87082 | |||
| Sterimol/B4: 6.5477 | Sterimol/L: 24.8192 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 753.342 | Positive charged surface: 295.028 | Negative charged surface: 448.41 | Volume: 419.375 | |||
| Hydrophobic surface: 466.751 | Hydrophilic surface: 286.591 | |||||
| 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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