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


NCID-ZINC04876962

 MMsINC code: MMs02411185
Type: Tautomer
Formula: C10H9F3O2S
SMILES:   s1c(ccc1/C(/O)=C(/C(=O)C(F)(F)F)\C)C
InChI:   InChI=1/C10H9F3O2S/c1-5-3-4-7(16-5)8(14)6(2)9(15)10(11,12)13/h3-4,14H,1-2H3/b8-6+

Download   format file 
Drug Similarity  |  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)=88.199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.24 g/mol  logS: -3.08969  SlogP: 3.89682  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0716344  Sterimol/B1: 2.69184  Sterimol/B2: 3.36857  Sterimol/B3: 3.83641
  Sterimol/B4: 5.23107  Sterimol/L: 11.8615 
 
 Surface and Volume Properties
  Accessible surface: 409.948  Positive charged surface: 169.72  Negative charged surface: 240.229  Volume: 197.375
  Hydrophobic surface: 258.622  Hydrophilic surface: 151.326
 
 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:


MMs02411181
NCID-ZINC04876962