 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | s1c2c(CCCC2)c(C(NC(=O)Nc2ccccc2OCC)C)c1-n1cccc1 |
| InChI: | InChI=1/C23H27N3O2S/c1-3-28-19-12-6-5-11-18(19)25-23(27)24-16(2)21-17-10-4-7-13-20(17)29-22(21)26-14-8-9-15-26/h5-6,8-9,11-12,14-16H,3-4,7,10,13H2,1-2H3,(H2,24,25,27)/t16-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=91.0215 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 409.554 g/mol | logS: -5.1158 | SlogP: 5.79444 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0793977 | Sterimol/B1: 3.43299 | Sterimol/B2: 3.68858 | Sterimol/B3: 4.95433 | |||
| Sterimol/B4: 9.58141 | Sterimol/L: 15.1903 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 701.755 | Positive charged surface: 436.298 | Negative charged surface: 265.457 | Volume: 399.125 | |||
| Hydrophobic surface: 586.792 | Hydrophilic surface: 114.963 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | 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: 1 | Oprea's lead like rule: 1 | ||||
|
Ions/Tautomers related molecules: no related molecules available.