 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S(=O)(=O)(N(CC(=O)NC1CCCC(C)C1C)C)c1c2ncccc2ccc1 |
| InChI: | InChI=1/C20H27N3O3S/c1-14-7-4-10-17(15(14)2)22-19(24)13-23(3)27(25,26)18-11-5-8-16-9-6-12-21-20(16)18/h5-6,8-9,11-12,14-15,17H,4,7,10,13H2,1-3H3,(H,22,24)/t14-,15-,17-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=72.8462 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 389.52 g/mol | logS: -4.24768 | SlogP: 2.7962 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0823793 | Sterimol/B1: 3.5987 | Sterimol/B2: 3.75565 | Sterimol/B3: 5.17497 | |||
| Sterimol/B4: 6.60603 | Sterimol/L: 17.4014 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 637.069 | Positive charged surface: 421.796 | Negative charged surface: 210.142 | Volume: 369.625 | |||
| Hydrophobic surface: 516.322 | Hydrophilic surface: 120.747 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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.