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| SMILES: | S(=O)(=O)([O-])c1c2c(cc(S(=O)(=O)[O-])c1)ccc(N)c2N=Nc1ccc(S( =O)(=O)[O-])cc1 |
| InChI: | InChI=1/C16H13N3O9S3/c17-13-6-1-9-7-12(30(23,24)25)8-14(31(26,27)28)15(9)16(13)19-18-10-2-4-11(5-3-10)29(20,21)22/h1-8H,17H2,(H,20,21,22)(H,23,24,25)(H,26,27,28)/p-3/b19-18+ |
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Potential Energy Epot(MMFF94)=118.306 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 484.466 g/mol | logS: -5.24121 | SlogP: 1.5497 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0828868 | Sterimol/B1: 2.5541 | Sterimol/B2: 5.35388 | Sterimol/B3: 5.8383 | |||
| Sterimol/B4: 6.19694 | Sterimol/L: 17.4961 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 627.885 | Positive charged surface: 186.628 | Negative charged surface: 432.078 | Volume: 346.625 | |||
| Hydrophobic surface: 264.376 | Hydrophilic surface: 363.509 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 9 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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