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


PUBCHEM-ZINC00407113

 MMsINC code: MMs02677437
Type: Neutral
Formula: C6H12OS2
SMILES:   S1CC(O)CSCCC1
InChI:   InChI=1/C6H12OS2/c7-6-4-8-2-1-3-9-5-6/h6-7H,1-5H2

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)=59.1518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.293 g/mol  logS: -1.72237  SlogP: 1.2174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.246021  Sterimol/B1: 3.05123  Sterimol/B2: 3.31823  Sterimol/B3: 3.89911
  Sterimol/B4: 3.9257  Sterimol/L: 9.35334 
 
 Surface and Volume Properties
  Accessible surface: 316.716  Positive charged surface: 212.492  Negative charged surface: 104.224  Volume: 149.75
  Hydrophobic surface: 191.994  Hydrophilic surface: 124.722
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.