 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S(=O)(=O)(N(CC1=Cc2cc(OCC)ccc2NC1=O)CC1OCCC1)c1ccccc1F |
| InChI: | InChI=1/C23H25FN2O5S/c1-2-30-18-9-10-21-16(13-18)12-17(23(27)25-21)14-26(15-19-6-5-11-31-19)32(28,29)22-8-4-3-7-20(22)24/h3-4,7-10,12-13,19H,2,5-6,11,14-15H2,1H3,(H,25,27)/t19-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=66.5276 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 460.526 g/mol | logS: -5.30027 | SlogP: 3.4298 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0441196 | Sterimol/B1: 4.08073 | Sterimol/B2: 4.10293 | Sterimol/B3: 5.14654 | |||
| Sterimol/B4: 7.00343 | Sterimol/L: 18.8128 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 693.926 | Positive charged surface: 444.912 | Negative charged surface: 249.014 | Volume: 410.25 | |||
| Hydrophobic surface: 559.156 | Hydrophilic surface: 134.77 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | 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.