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


PUBCHEM-ZINC05888222

 MMsINC code: MMs03430219
Type: Neutral
Formula: C6H14OS2
SMILES:   S(CC(S)C)CCCO
InChI:   InChI=1/C6H14OS2/c1-6(8)5-9-4-2-3-7/h6-8H,2-5H2,1H3/t6-/m0/s1

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)=20.298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.309 g/mol  logS: -1.89732  SlogP: 1.4203  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.043286  Sterimol/B1: 2.39474  Sterimol/B2: 2.8317  Sterimol/B3: 2.88421
  Sterimol/B4: 4.64731  Sterimol/L: 13.5578 
 
 Surface and Volume Properties
  Accessible surface: 385.114  Positive charged surface: 268.945  Negative charged surface: 116.169  Volume: 166.75
  Hydrophobic surface: 240.531  Hydrophilic surface: 144.583
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.