 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S(=O)(=O)(NC1=NC(Cc2ccccc2)C(=O)N1C1CCCCC1)c1ccc(cc1)C |
| InChI: | InChI=1/C23H27N3O3S/c1-17-12-14-20(15-13-17)30(28,29)25-23-24-21(16-18-8-4-2-5-9-18)22(27)26(23)19-10-6-3-7-11-19/h2,4-5,8-9,12-15,19,21H,3,6-7,10-11,16H2,1H3,(H,24,25)/t21-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=26.2708 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 425.553 g/mol | logS: -5.95064 | SlogP: 3.41549 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.131622 | Sterimol/B1: 2.26817 | Sterimol/B2: 2.86189 | Sterimol/B3: 6.7598 | |||
| Sterimol/B4: 10.1449 | Sterimol/L: 15.5905 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 658.1 | Positive charged surface: 385.701 | Negative charged surface: 272.398 | Volume: 399.5 | |||
| Hydrophobic surface: 550.878 | Hydrophilic surface: 107.222 | |||||
| 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.