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| SMILES: | S(=O)(=O)([O-])c1cc2c(ccc(S(=O)(=O)[O-])c2)c(N=Nc2c3c(cccc3) c(S(=O)(=O)[O-])cc2)c1O |
| InChI: | InChI=1/C20H14N2O10S3/c23-20-18(35(30,31)32)10-11-9-12(33(24,25)26)5-6-13(11)19(20)22-21-16-7-8-17(34(27,28)29)15-4-2-1-3-14(15)16/h1-10,23H,(H,24,25,26)(H,27,28,29)(H,30,31,32)/p-3/b22-21+ |
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Potential Energy Epot(MMFF94)=95.8774 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 535.51 g/mol | logS: -7.03626 | SlogP: 2.8263 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0160329 | Sterimol/B1: 3.19306 | Sterimol/B2: 3.38786 | Sterimol/B3: 4.00393 | |||
| Sterimol/B4: 8.81474 | Sterimol/L: 17.3272 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 684.601 | Positive charged surface: 174.766 | Negative charged surface: 488.543 | Volume: 389.75 | |||
| Hydrophobic surface: 340.141 | Hydrophilic surface: 344.46 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | 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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