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| SMILES: | S(=O)(=O)(N1CC(CCC1)C(=O)Nc1cc(ccc1)CC)c1nc[nH]c1 |
| InChI: | InChI=1/C17H22N4O3S/c1-2-13-5-3-7-15(9-13)20-17(22)14-6-4-8-21(11-14)25(23,24)16-10-18-12-19-16/h3,5,7,9-10,12,14H,2,4,6,8,11H2,1H3,(H,18,19)(H,20,22)/t14-/m1/s1 |
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Potential Energy Epot(MMFF94)=71.801 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 362.454 g/mol | logS: -3.50835 | SlogP: 2.01147 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.105971 | Sterimol/B1: 2.85735 | Sterimol/B2: 4.69881 | Sterimol/B3: 4.95262 | |||
| Sterimol/B4: 5.85286 | Sterimol/L: 16.6726 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 606.648 | Positive charged surface: 405.652 | Negative charged surface: 200.995 | Volume: 329.125 | |||
| Hydrophobic surface: 433.744 | Hydrophilic surface: 172.904 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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.