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| SMILES: | S(CC(=O)NC1CCCC(C)C1C)C1=NNC(=O)N1Cc1ccccc1 |
| InChI: | InChI=1/C19H26N4O2S/c1-13-7-6-10-16(14(13)2)20-17(24)12-26-19-22-21-18(25)23(19)11-15-8-4-3-5-9-15/h3-5,8-9,13-14,16H,6-7,10-12H2,1-2H3,(H,20,24)(H,21,25)/t13-,14+,16+/m0/s1 |
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Potential Energy Epot(MMFF94)=49.4893 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 374.509 g/mol | logS: -5.41762 | SlogP: 3.4233 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0332986 | Sterimol/B1: 3.3188 | Sterimol/B2: 3.52252 | Sterimol/B3: 4.5404 | |||
| Sterimol/B4: 5.77615 | Sterimol/L: 19.0462 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 648.697 | Positive charged surface: 425.183 | Negative charged surface: 223.515 | Volume: 362.125 | |||
| Hydrophobic surface: 444.012 | Hydrophilic surface: 204.685 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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.