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| SMILES: | S(=O)(=O)([O-])c1cc(O)c2c(c1)c(N=Nc1ccc(N=Nc3ccc(S(=O)(=O)[O -])cc3)cc1)c(N)cc2 |
| InChI: | InChI=1/C22H17N5O7S2/c23-20-10-9-18-19(11-17(12-21(18)28)36(32,33)34)22(20)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)=115.427 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: 0.018938 | Sterimol/B1: 3.51328 | Sterimol/B2: 3.71919 | Sterimol/B3: 6.21871 | |||
| Sterimol/B4: 6.2368 | Sterimol/L: 22.1544 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 756.788 | Positive charged surface: 291.271 | Negative charged surface: 455.256 | Volume: 417.5 | |||
| Hydrophobic surface: 445.337 | Hydrophilic surface: 311.451 | |||||
| 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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