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| SMILES: | S(=O)(=O)([O-])c1cc(N=Nc2ccc(S(=O)(=O)[O-])cc2)c(N)c2c1ccc(N =Nc1ccc([N+](=O)[O-])cc1)c2O |
| InChI: | InChI=1/C22H16N6O9S2/c23-21-18(27-25-13-3-7-15(8-4-13)38(32,33)34)11-19(39(35,36)37)16-9-10-17(22(29)20(16)21)26-24-12-1-5-14(6-2-12)28(30)31/h1-11,29H,23H2,(H,32,33,34)(H,35,36,37)/p-2/b26-24+,27-25+ |
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Potential Energy Epot(MMFF94)=138.512 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 570.519 g/mol | logS: -7.4407 | SlogP: 4.6748 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.00878518 | Sterimol/B1: 2.83027 | Sterimol/B2: 3.32573 | Sterimol/B3: 5.93959 | |||
| Sterimol/B4: 6.83563 | Sterimol/L: 24.184 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 784.125 | Positive charged surface: 261.923 | Negative charged surface: 511.382 | Volume: 437.75 | |||
| Hydrophobic surface: 428.101 | Hydrophilic surface: 356.024 | |||||
| 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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