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


ALFAAESAR-ZINC00161496

 MMsINC code: MMs00020456
Type: Neutral
Formula: C8H8ClFO2S
SMILES:   ClCCS(=O)(=O)c1ccc(F)cc1
InChI:   InChI=1/C8H8ClFO2S/c9-5-6-13(11,12)8-3-1-7(10)2-4-8/h1-4H,5-6H2

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)=18.0505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.667 g/mol  logS: -2.58583  SlogP: 1.8382  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.100604  Sterimol/B1: 2.42037  Sterimol/B2: 3.63973  Sterimol/B3: 3.63989
  Sterimol/B4: 4.81814  Sterimol/L: 12.5543 
 
 Surface and Volume Properties
  Accessible surface: 382.918  Positive charged surface: 152.447  Negative charged surface: 230.471  Volume: 175.25
  Hydrophobic surface: 254.1  Hydrophilic surface: 128.818
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:  
   

Ions/Tautomers related molecules: no related molecules available.