 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | Clc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2ccccc2C(C)C)cc1 |
| InChI: | InChI=1/C20H23ClN2O3S/c1-14(2)17-6-3-4-7-18(17)22-20(24)19-8-5-13-23(19)27(25,26)16-11-9-15(21)10-12-16/h3-4,6-7,9-12,14,19H,5,8,13H2,1-2H3,(H,22,24)/t19-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=94.0779 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 406.934 g/mol | logS: -5.77245 | SlogP: 4.2552 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.157439 | Sterimol/B1: 2.21861 | Sterimol/B2: 5.69246 | Sterimol/B3: 6.29059 | |||
| Sterimol/B4: 6.79789 | Sterimol/L: 14.8224 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 634.83 | Positive charged surface: 341.079 | Negative charged surface: 293.751 | Volume: 370.125 | |||
| Hydrophobic surface: 538.497 | Hydrophilic surface: 96.333 | |||||
| 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 | ||||
|
Ions/Tautomers related molecules: no related molecules available.