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| SMILES: | S(=O)(=O)(N(CC(=O)Nc1ccccc1CC)C)c1cc2c3CCCCc3[nH]c2cc1 |
| InChI: | InChI=1/C23H27N3O3S/c1-3-16-8-4-6-10-20(16)25-23(27)15-26(2)30(28,29)17-12-13-22-19(14-17)18-9-5-7-11-21(18)24-22/h4,6,8,10,12-14,24H,3,5,7,9,11,15H2,1-2H3,(H,25,27) |
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Potential Energy Epot(MMFF94)=77.7839 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 425.553 g/mol | logS: -5.34927 | SlogP: 3.86821 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.215678 | Sterimol/B1: 2.98942 | Sterimol/B2: 3.43218 | Sterimol/B3: 6.24192 | |||
| Sterimol/B4: 10.1113 | Sterimol/L: 13.6554 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 651.741 | Positive charged surface: 452.843 | Negative charged surface: 195.914 | Volume: 404.375 | |||
| Hydrophobic surface: 527.836 | Hydrophilic surface: 123.905 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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.