logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


MAYBRIDGE-ZINC04371336

 MMsINC code: MMs02172324
Type: Neutral
Formula: C19H10F3NOS
SMILES:   s1cc(c2c1cccc2)C(=O)\C(=C/c1ccc(cc1)C(F)(F)F)\C#N
InChI:   InChI=1/C19H10F3NOS/c20-19(21,22)14-7-5-12(6-8-14)9-13(10-23)18(24)16-11-25-17-4-2-1-3-15(16)17/h1-9,11H/b13-9+

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=125.565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.355 g/mol  logS: -6.90745  SlogP: 6.02148  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0157933  Sterimol/B1: 2.53152  Sterimol/B2: 2.74057  Sterimol/B3: 3.1855
  Sterimol/B4: 6.00705  Sterimol/L: 17.8898 
 
 Surface and Volume Properties
  Accessible surface: 545.285  Positive charged surface: 185.848  Negative charged surface: 354.824  Volume: 298.75
  Hydrophobic surface: 372.181  Hydrophilic surface: 173.104
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.