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


ASINEX-ZINC05060149

 MMsINC code: MMs00440868
Type: Neutral
Formula: C8H7FO4S
SMILES:   S(=O)(=O)(CC(O)=O)c1ccc(F)cc1
InChI:   InChI=1/C8H7FO4S/c9-6-1-3-7(4-2-6)14(12,13)5-8(10)11/h1-4H,5H2,(H,10,11)

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)=9.92635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.204 g/mol  logS: -1.81639  SlogP: 0.684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0911015  Sterimol/B1: 2.4204  Sterimol/B2: 2.75449  Sterimol/B3: 3.68616
  Sterimol/B4: 4.81811  Sterimol/L: 12.6811 
 
 Surface and Volume Properties
  Accessible surface: 376.416  Positive charged surface: 171.95  Negative charged surface: 204.466  Volume: 169.375
  Hydrophobic surface: 220.235  Hydrophilic surface: 156.181
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00440869
ASINEX-ZINC05060149