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| SMILES: | S(=O)(=O)(N1CCCC1CNC(=O)c1cc(ccc1)C)c1ccc(cc1)C |
| InChI: | InChI=1/C20H24N2O3S/c1-15-8-10-19(11-9-15)26(24,25)22-12-4-7-18(22)14-21-20(23)17-6-3-5-16(2)13-17/h3,5-6,8-11,13,18H,4,7,12,14H2,1-2H3,(H,21,23)/t18-/m0/s1 |
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Potential Energy Epot(MMFF94)=62.5782 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 372.489 g/mol | logS: -4.73913 | SlogP: 2.88654 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0910148 | Sterimol/B1: 3.17787 | Sterimol/B2: 3.6531 | Sterimol/B3: 4.97996 | |||
| Sterimol/B4: 5.77978 | Sterimol/L: 19.4452 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 631.698 | Positive charged surface: 373.647 | Negative charged surface: 258.051 | Volume: 355.625 | |||
| Hydrophobic surface: 551.602 | Hydrophilic surface: 80.096 | |||||
| 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.