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| SMILES: | S(=O)(=O)([O-])c1c2c(cc(S(=O)(=O)[O-])c1)ccc(O)c2N=Nc1ccc(N= Nc2ccc(S(=O)(=O)[O-])cc2)cc1 |
| InChI: | InChI=1/C22H16N4O10S3/c27-19-10-1-13-11-18(38(31,32)33)12-20(39(34,35)36)21(13)22(19)26-25-15-4-2-14(3-5-15)23-24-16-6-8-17(9-7-16)37(28,29)30/h1-12,27H,(H,28,29,30)(H,31,32,33)(H,34,35,36)/p-3/b24-23+,26-25+ |
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Potential Energy Epot(MMFF94)=122.622 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 589.562 g/mol | logS: -7.05118 | SlogP: 4.0885 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0147905 | Sterimol/B1: 2.50619 | Sterimol/B2: 4.26658 | Sterimol/B3: 4.4137 | |||
| Sterimol/B4: 6.75878 | Sterimol/L: 24.0439 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 778.045 | Positive charged surface: 238.494 | Negative charged surface: 529.706 | Volume: 439.75 | |||
| Hydrophobic surface: 437.043 | Hydrophilic surface: 341.002 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | Acid groups: 9 | 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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