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


PUBCHEM-ZINC06485197

 MMsINC code: MMs03761341
Type: Neutral
Formula: C9H11FO3S
SMILES:   S(OCc1ccc(cc1)CF)(=O)(=O)C
InChI:   InChI=1/C9H11FO3S/c1-14(11,12)13-7-9-4-2-8(6-10)3-5-9/h2-5H,6-7H2,1H3

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)=35.1423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.248 g/mol  logS: -2.02142  SlogP: 2.1651  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0485773  Sterimol/B1: 2.69309  Sterimol/B2: 2.77742  Sterimol/B3: 3.65534
  Sterimol/B4: 4.74176  Sterimol/L: 13.1963 
 
 Surface and Volume Properties
  Accessible surface: 408.932  Positive charged surface: 202.385  Negative charged surface: 206.547  Volume: 185.875
  Hydrophobic surface: 264.734  Hydrophilic surface: 144.198
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.