 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S1CC(N(C(=O)C)C1c1ccccc1)C(=O)NCCCN1CCCCC1C |
| InChI: | InChI=1/C21H31N3O2S/c1-16-9-6-7-13-23(16)14-8-12-22-20(26)19-15-27-21(24(19)17(2)25)18-10-4-3-5-11-18/h3-5,10-11,16,19,21H,6-9,12-15H2,1-2H3,(H,22,26)/t16-,19+,21-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=77.9368 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 389.564 g/mol | logS: -3.80742 | SlogP: 3.1253 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0754124 | Sterimol/B1: 3.37288 | Sterimol/B2: 3.55588 | Sterimol/B3: 5.30031 | |||
| Sterimol/B4: 6.52762 | Sterimol/L: 17.8977 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 676.378 | Positive charged surface: 481.536 | Negative charged surface: 194.842 | Volume: 388.875 | |||
| Hydrophobic surface: 567.842 | Hydrophilic surface: 108.536 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | 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
