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| SMILES: | s1c2c(nc1C1N(CCC1)CC(=O)C=1C(=O)NC(=O)N(CCC)C=1N)cccc2 |
| InChI: | InChI=1/C20H23N5O3S/c1-2-9-25-17(21)16(18(27)23-20(25)28)14(26)11-24-10-5-7-13(24)19-22-12-6-3-4-8-15(12)29-19/h3-4,6,8,13H,2,5,7,9-11,21H2,1H3,(H,23,27,28)/t13-/m1/s1 |
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Potential Energy Epot(MMFF94)=68.3361 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 413.502 g/mol | logS: -3.9582 | SlogP: 2.2299 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0632892 | Sterimol/B1: 3.39275 | Sterimol/B2: 4.59846 | Sterimol/B3: 6.37583 | |||
| Sterimol/B4: 6.40911 | Sterimol/L: 15.7746 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 646.778 | Positive charged surface: 432.838 | Negative charged surface: 213.94 | Volume: 371.375 | |||
| Hydrophobic surface: 466.631 | Hydrophilic surface: 180.147 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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