 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S(=O)(=O)(N1CCCCCC1)c1cc(ccc1)C(=O)Nc1ccccc1C(=O)NC |
| InChI: | InChI=1/C21H25N3O4S/c1-22-21(26)18-11-4-5-12-19(18)23-20(25)16-9-8-10-17(15-16)29(27,28)24-13-6-2-3-7-14-24/h4-5,8-12,15H,2-3,6-7,13-14H2,1H3,(H,22,26)(H,23,25) |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=87.1591 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 415.514 g/mol | logS: -4.37048 | SlogP: 2.8632 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0248977 | Sterimol/B1: 2.64877 | Sterimol/B2: 3.65969 | Sterimol/B3: 3.68593 | |||
| Sterimol/B4: 8.39718 | Sterimol/L: 19.3782 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 672.803 | Positive charged surface: 438.469 | Negative charged surface: 234.334 | Volume: 381.75 | |||
| Hydrophobic surface: 558.158 | Hydrophilic surface: 114.645 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | 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 | ||||
|
Ions/Tautomers related molecules: no related molecules available.