 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S(=O)(=O)(N)c1ccc(cc1)CC\N=C\C1CCC\C(=C\c2ccccc2)\C1=O |
| InChI: | InChI=1/C22H24N2O3S/c23-28(26,27)21-11-9-17(10-12-21)13-14-24-16-20-8-4-7-19(22(20)25)15-18-5-2-1-3-6-18/h1-3,5-6,9-12,15-16,20H,4,7-8,13-14H2,(H2,23,26,27)/b19-15-,24-16+/t20-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=82.5575 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 396.511 g/mol | logS: -4.89273 | SlogP: 3.40007 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0602269 | Sterimol/B1: 2.40723 | Sterimol/B2: 3.3475 | Sterimol/B3: 4.88228 | |||
| Sterimol/B4: 9.65328 | Sterimol/L: 18.267 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 697.936 | Positive charged surface: 429.95 | Negative charged surface: 267.986 | Volume: 377.375 | |||
| Hydrophobic surface: 544.089 | Hydrophilic surface: 153.847 | |||||
| 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 | ||||
|
