 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S(=O)(=O)(N1CCCCC1)c1cc(C(=O)NC(C)c2ccccc2)c(cc1)C |
| InChI: | InChI=1/C21H26N2O3S/c1-16-11-12-19(27(25,26)23-13-7-4-8-14-23)15-20(16)21(24)22-17(2)18-9-5-3-6-10-18/h3,5-6,9-12,15,17H,4,7-8,13-14H2,1-2H3,(H,22,24)/t17-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=60.3577 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 386.516 g/mol | logS: -4.76775 | SlogP: 3.75612 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0876542 | Sterimol/B1: 2.29235 | Sterimol/B2: 3.82708 | Sterimol/B3: 4.5521 | |||
| Sterimol/B4: 10.3978 | Sterimol/L: 16.4818 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 654.76 | Positive charged surface: 402.227 | Negative charged surface: 252.533 | Volume: 373.25 | |||
| Hydrophobic surface: 559.697 | Hydrophilic surface: 95.063 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | 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.