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| SMILES: | S(=O)(=O)(N1CC(CCC1)C(=O)Nc1ccccc1CC)c1nc[nH]c1 |
| InChI: | InChI=1/C17H22N4O3S/c1-2-13-6-3-4-8-15(13)20-17(22)14-7-5-9-21(11-14)25(23,24)16-10-18-12-19-16/h3-4,6,8,10,12,14H,2,5,7,9,11H2,1H3,(H,18,19)(H,20,22)/t14-/m1/s1 |
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Potential Energy Epot(MMFF94)=75.9937 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 362.454 g/mol | logS: -3.1949 | SlogP: 2.01147 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.157255 | Sterimol/B1: 2.95077 | Sterimol/B2: 2.95989 | Sterimol/B3: 5.92296 | |||
| Sterimol/B4: 6.28704 | Sterimol/L: 15.3285 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 595.85 | Positive charged surface: 388.625 | Negative charged surface: 207.225 | Volume: 332.5 | |||
| Hydrophobic surface: 435.901 | Hydrophilic surface: 159.949 | |||||
| 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.