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| SMILES: | s1c2c(CCC2)c(C#N)c1NC(=O)CSc1nc2cc(S(=O)(=O)N)ccc2n1CCCC |
| InChI: | InChI=1/C21H23N5O3S3/c1-2-3-9-26-17-8-7-13(32(23,28)29)10-16(17)24-21(26)30-12-19(27)25-20-15(11-22)14-5-4-6-18(14)31-20/h7-8,10H,2-6,9,12H2,1H3,(H,25,27)(H2,23,28,29) |
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Potential Energy Epot(MMFF94)=61.3045 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 489.645 g/mol | logS: -7.4785 | SlogP: 3.90282 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.021571 | Sterimol/B1: 2.26931 | Sterimol/B2: 2.51994 | Sterimol/B3: 4.11788 | |||
| Sterimol/B4: 12.3678 | Sterimol/L: 21.1406 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 784.828 | Positive charged surface: 480.069 | Negative charged surface: 304.759 | Volume: 424.75 | |||
| Hydrophobic surface: 473.186 | Hydrophilic surface: 311.642 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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