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| SMILES: | s1cc(nc1NC(=O)CSc1nc2cc(S(=O)([O-])=[NH])ccc2n1CCCC)-c1ccccc 1 |
| InChI: | InChI=1/C22H23N5O3S3/c1-2-3-11-27-19-10-9-16(33(23,29)30)12-17(19)25-22(27)32-14-20(28)26-21-24-18(13-31-21)15-7-5-4-6-8-15/h4-10,12-13H,2-3,11,14H2,1H3,(H3,23,24,26,28,29,30)/p-1 |
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Potential Energy Epot(MMFF94)=41.0565 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 500.648 g/mol | logS: -8.47991 | SlogP: 4.9287 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0534841 | Sterimol/B1: 2.42471 | Sterimol/B2: 3.6927 | Sterimol/B3: 4.81481 | |||
| Sterimol/B4: 12.4869 | Sterimol/L: 21.4158 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 801.518 | Positive charged surface: 415.219 | Negative charged surface: 386.299 | Volume: 439.125 | |||
| Hydrophobic surface: 559.397 | Hydrophilic surface: 242.121 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 3 | 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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