 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | s1cccc1C(=O)NCC(=O)N(C(C(=O)NC(C)(C)C)c1ccccc1)CCCC |
| InChI: | InChI=1/C23H31N3O3S/c1-5-6-14-26(19(27)16-24-21(28)18-13-10-15-30-18)20(17-11-8-7-9-12-17)22(29)25-23(2,3)4/h7-13,15,20H,5-6,14,16H2,1-4H3,(H,24,28)(H,25,29)/t20-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=120.174 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 429.585 g/mol | logS: -5.37056 | SlogP: 3.8581 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.102704 | Sterimol/B1: 2.26722 | Sterimol/B2: 4.40113 | Sterimol/B3: 4.69977 | |||
| Sterimol/B4: 11.7026 | Sterimol/L: 19.1899 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 728.713 | Positive charged surface: 425.663 | Negative charged surface: 303.05 | Volume: 426.25 | |||
| Hydrophobic surface: 573.064 | Hydrophilic surface: 155.649 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | 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.