 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | s1cccc1C([NH+]1CCCC1C(O)=O)c1c2c(ncc1)cccc2 |
| InChI: | InChI=1/C19H18N2O2S/c22-19(23)16-7-3-11-21(16)18(17-8-4-12-24-17)14-9-10-20-15-6-2-1-5-13(14)15/h1-2,4-6,8-10,12,16,18H,3,7,11H2,(H,22,23)/p+1/t16-,18-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=55.8737 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 339.439 g/mol | logS: -3.94327 | SlogP: 2.6131 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.327275 | Sterimol/B1: 2.48228 | Sterimol/B2: 5.49255 | Sterimol/B3: 6.92999 | |||
| Sterimol/B4: 6.93879 | Sterimol/L: 13.0006 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 545.65 | Positive charged surface: 325.396 | Negative charged surface: 218.191 | Volume: 323 | |||
| Hydrophobic surface: 445.524 | Hydrophilic surface: 100.126 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
