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


PUBCHEM-ZINC05889577

 MMsINC code: MMs03431029
Type: Neutral
Formula: C8H10O2S2
SMILES:   S(=O)(=O)(CCS)c1ccccc1
InChI:   InChI=1/C8H10O2S2/c9-12(10,7-6-11)8-4-2-1-3-5-8/h1-5,11H,6-7H2

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)=23.831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.298 g/mol  logS: -2.51403  SlogP: 1.3901  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0906318  Sterimol/B1: 3.19625  Sterimol/B2: 3.61747  Sterimol/B3: 3.61805
  Sterimol/B4: 4.06738  Sterimol/L: 12.8422 
 
 Surface and Volume Properties
  Accessible surface: 386.174  Positive charged surface: 187.322  Negative charged surface: 198.852  Volume: 176.375
  Hydrophobic surface: 275.729  Hydrophilic surface: 110.445
 
 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.