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| SMILES: | S(=O)(=O)(N1CCN(CC1)C(C(=O)NCC1CCCCC1)C)\C=C\c1ccccc1 |
| InChI: | InChI=1/C22H33N3O3S/c1-19(22(26)23-18-21-10-6-3-7-11-21)24-13-15-25(16-14-24)29(27,28)17-12-20-8-4-2-5-9-20/h2,4-5,8-9,12,17,19,21H,3,6-7,10-11,13-16,18H2,1H3,(H,23,26)/b17-12+/t19-/m1/s1 |
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Potential Energy Epot(MMFF94)=90.5671 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 419.59 g/mol | logS: -4.23593 | SlogP: 2.6897 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0450827 | Sterimol/B1: 2.21106 | Sterimol/B2: 3.61679 | Sterimol/B3: 4.52837 | |||
| Sterimol/B4: 7.68262 | Sterimol/L: 22.5389 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 729.515 | Positive charged surface: 496.512 | Negative charged surface: 233.003 | Volume: 413.375 | |||
| Hydrophobic surface: 622.661 | Hydrophilic surface: 106.854 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | 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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