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


ACROSORGANICS-ZINC00391881

 MMsINC code: MMs00007336
Type: Neutral
Formula: C8H8O2S
SMILES:   S(=O)(=O)(C=C)c1ccccc1
InChI:   InChI=1/C8H8O2S/c1-2-11(9,10)8-6-4-3-5-7-8/h2-7H,1H2

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)=35.6042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.216 g/mol  logS: -1.78855  SlogP: 1.6038  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115708  Sterimol/B1: 2.37153  Sterimol/B2: 3.43067  Sterimol/B3: 4.15077
  Sterimol/B4: 4.1837  Sterimol/L: 10.7775 
 
 Surface and Volume Properties
  Accessible surface: 343.311  Positive charged surface: 153.44  Negative charged surface: 189.871  Volume: 153.75
  Hydrophobic surface: 247.155  Hydrophilic surface: 96.156
 
 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.