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


APOLLO-ZINC02580776

 MMsINC code: MMs00055423
Type: Neutral
Formula: C9H7F3OS
SMILES:   S(C(=O)C(F)(F)F)c1ccc(cc1)C
InChI:   InChI=1/C9H7F3OS/c1-6-2-4-7(5-3-6)14-8(13)9(10,11)12/h2-5H,1H3

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)=53.0944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.214 g/mol  logS: -4.3505  SlogP: 3.59592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0599864  Sterimol/B1: 2.73516  Sterimol/B2: 3.52972  Sterimol/B3: 3.83098
  Sterimol/B4: 3.88484  Sterimol/L: 12.246 
 
 Surface and Volume Properties
  Accessible surface: 389.929  Positive charged surface: 141.221  Negative charged surface: 248.708  Volume: 174.75
  Hydrophobic surface: 217.747  Hydrophilic surface: 172.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.