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


NCID-ZINC05544330

 MMsINC code: MMs02473270
Type: Tautomer
Formula: C8H5F3O2S
SMILES:   s1cc(cc1)/C(/O)=C/C(=O)C(F)(F)F
InChI:   InChI=1/C8H5F3O2S/c9-8(10,11)7(13)3-6(12)5-1-2-14-4-5/h1-4,12H/b6-3-

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)=46.2246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.186 g/mol  logS: -2.60643  SlogP: 3.1983  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0199993  Sterimol/B1: 2.54498  Sterimol/B2: 2.68711  Sterimol/B3: 3.03924
  Sterimol/B4: 4.66188  Sterimol/L: 12.0645 
 
 Surface and Volume Properties
  Accessible surface: 363.44  Positive charged surface: 94.8683  Negative charged surface: 268.572  Volume: 163.625
  Hydrophobic surface: 194.2  Hydrophilic surface: 169.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs02473269
NCID-ZINC05544330