 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S(=O)(=O)(N(CC(=O)NC1CCCc2c1cccc2)C)c1c2ncccc2ccc1 |
| InChI: | InChI=1/C22H23N3O3S/c1-25(29(27,28)20-13-5-9-17-10-6-14-23-22(17)20)15-21(26)24-19-12-4-8-16-7-2-3-11-18(16)19/h2-3,5-7,9-11,13-14,19H,4,8,12,15H2,1H3,(H,24,26)/t19-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=82.6109 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 409.51 g/mol | logS: -4.72831 | SlogP: 3.14457 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0354668 | Sterimol/B1: 3.43495 | Sterimol/B2: 3.5153 | Sterimol/B3: 3.89799 | |||
| Sterimol/B4: 6.92877 | Sterimol/L: 17.8153 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 645.298 | Positive charged surface: 401.234 | Negative charged surface: 238.922 | Volume: 380.875 | |||
| Hydrophobic surface: 555.261 | Hydrophilic surface: 90.037 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 0 | 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 | ||||
|
Ions/Tautomers related molecules: no related molecules available.