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


NCID-ZINC01736376

 MMsINC code: MMs02357917
Type: Neutral
Formula: C8H10O2S2
SMILES:   s1cccc1\C=C\S(=O)(=O)CC
InChI:   InChI=1/C8H10O2S2/c1-2-12(9,10)7-5-8-4-3-6-11-8/h3-7H,2H2,1H3/b7-5+

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)=21.9818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.298 g/mol  logS: -1.87606  SlogP: 2.1535  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0502658  Sterimol/B1: 2.52976  Sterimol/B2: 3.56488  Sterimol/B3: 3.69201
  Sterimol/B4: 4.32404  Sterimol/L: 13.1089 
 
 Surface and Volume Properties
  Accessible surface: 394.193  Positive charged surface: 177.458  Negative charged surface: 216.735  Volume: 178.5
  Hydrophobic surface: 310.125  Hydrophilic surface: 84.068
 
 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.