 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | s1ccc(C)c1CNCCc1ccc(S(=O)(=O)N)cc1 |
| InChI: | InChI=1/C14H18N2O2S2/c1-11-7-9-19-14(11)10-16-8-6-12-2-4-13(5-3-12)20(15,17)18/h2-5,7,9,16H,6,8,10H2,1H3,(H2,15,17,18) |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=21.9558 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 310.442 g/mol | logS: -3.1485 | SlogP: 2.30259 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0336674 | Sterimol/B1: 2.10897 | Sterimol/B2: 3.15753 | Sterimol/B3: 3.3371 | |||
| Sterimol/B4: 6.16524 | Sterimol/L: 18.2929 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 556.387 | Positive charged surface: 298.115 | Negative charged surface: 258.272 | Volume: 283.375 | |||
| Hydrophobic surface: 407.857 | Hydrophilic surface: 148.53 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | 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
