 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S(=O)(=O)(N(CC(=O)Nc1ccccc1C(=O)NC1CCCCC1)c1ccc(cc1)C(C)C)C |
| InChI: | InChI=1/C25H33N3O4S/c1-18(2)19-13-15-21(16-14-19)28(33(3,31)32)17-24(29)27-23-12-8-7-11-22(23)25(30)26-20-9-5-4-6-10-20/h7-8,11-16,18,20H,4-6,9-10,17H2,1-3H3,(H,26,30)(H,27,29) |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=104.428 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 471.622 g/mol | logS: -6.4165 | SlogP: 4.2772 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0570832 | Sterimol/B1: 4.20719 | Sterimol/B2: 4.70359 | Sterimol/B3: 6.21302 | |||
| Sterimol/B4: 6.74863 | Sterimol/L: 21.1941 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 791.422 | Positive charged surface: 518.006 | Negative charged surface: 273.416 | Volume: 455.5 | |||
| Hydrophobic surface: 646.504 | Hydrophilic surface: 144.918 | |||||
| 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.