 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S(=O)(=O)(NCC(CCCCCC(=O)[O-])c1cccnc1)c1ccccc1 |
| InChI: | InChI=1/C19H24N2O4S/c22-19(23)12-6-1-3-8-17(16-9-7-13-20-14-16)15-21-26(24,25)18-10-4-2-5-11-18/h2,4-5,7,9-11,13-14,17,21H,1,3,6,8,12,15H2,(H,22,23)/p-1/t17-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=26.6345 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 375.469 g/mol | logS: -3.24084 | SlogP: 1.8441 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.105806 | Sterimol/B1: 2.41252 | Sterimol/B2: 3.44128 | Sterimol/B3: 6.56164 | |||
| Sterimol/B4: 8.17914 | Sterimol/L: 17.8148 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 657.469 | Positive charged surface: 388.667 | Negative charged surface: 268.802 | Volume: 356.125 | |||
| Hydrophobic surface: 464.503 | Hydrophilic surface: 192.966 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 2 | 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 | ||||
|
