 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S(=O)(=O)(N1CCCC1C(=O)Nc1cc(C)c(cc1)C)c1c2ncccc2ccc1 |
| InChI: | InChI=1/C22H23N3O3S/c1-15-10-11-18(14-16(15)2)24-22(26)19-8-5-13-25(19)29(27,28)20-9-3-6-17-7-4-12-23-21(17)20/h3-4,6-7,9-12,14,19H,5,8,13H2,1-2H3,(H,24,26)/t19-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=104.42 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 409.51 g/mol | logS: -5.38363 | SlogP: 3.64344 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.108558 | Sterimol/B1: 2.80804 | Sterimol/B2: 5.2447 | Sterimol/B3: 5.77478 | |||
| Sterimol/B4: 5.81961 | Sterimol/L: 17.349 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 655.732 | Positive charged surface: 397.703 | Negative charged surface: 253.112 | Volume: 377.875 | |||
| Hydrophobic surface: 583.947 | Hydrophilic surface: 71.785 | |||||
| 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.