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| SMILES: | s1cccc1-c1nnc(SCC(=O)NC(=O)NC(C)(C)C)n1CC1OCCC1 |
| InChI: | InChI=1/C18H25N5O3S2/c1-18(2,3)20-16(25)19-14(24)11-28-17-22-21-15(13-7-5-9-27-13)23(17)10-12-6-4-8-26-12/h5,7,9,12H,4,6,8,10-11H2,1-3H3,(H2,19,20,24,25)/t12-/m1/s1 |
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Potential Energy Epot(MMFF94)=59.1864 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 423.562 g/mol | logS: -5.88649 | SlogP: 3.1684 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0270889 | Sterimol/B1: 2.05191 | Sterimol/B2: 5.00324 | Sterimol/B3: 5.74441 | |||
| Sterimol/B4: 6.14067 | Sterimol/L: 20.8988 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 689.591 | Positive charged surface: 449.299 | Negative charged surface: 240.292 | Volume: 386.875 | |||
| Hydrophobic surface: 489.591 | Hydrophilic surface: 200 | |||||
| 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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Ions/Tautomers related molecules: no related molecules available.