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| SMILES: | S(=O)(=O)(N1CCCC1CNC(=O)c1cc(ccc1)C)c1ccccc1 |
| InChI: | InChI=1/C19H22N2O3S/c1-15-7-5-8-16(13-15)19(22)20-14-17-9-6-12-21(17)25(23,24)18-10-3-2-4-11-18/h2-5,7-8,10-11,13,17H,6,9,12,14H2,1H3,(H,20,22)/t17-/m1/s1 |
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Potential Energy Epot(MMFF94)=63.5745 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 358.462 g/mol | logS: -4.26521 | SlogP: 2.57812 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0834858 | Sterimol/B1: 3.38943 | Sterimol/B2: 4.48096 | Sterimol/B3: 5.41696 | |||
| Sterimol/B4: 5.98469 | Sterimol/L: 18.6534 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 611.888 | Positive charged surface: 355.086 | Negative charged surface: 256.801 | Volume: 340.375 | |||
| Hydrophobic surface: 523.485 | Hydrophilic surface: 88.403 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | 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.