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


NCID-ZINC04362875

 MMsINC code: MMs02384035
Type: Neutral
Formula: C5H12OS3
SMILES:   SCC(CO)(CS)CS
InChI:   InChI=1/C5H12OS3/c6-1-5(2-7,3-8)4-9/h6-9H,1-4H2

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)=39.2206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.348 g/mol  logS: -2.30427  SlogP: 0.7545  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.423199  Sterimol/B1: 2.11407  Sterimol/B2: 3.30866  Sterimol/B3: 3.90907
  Sterimol/B4: 6.28807  Sterimol/L: 10.0824 
 
 Surface and Volume Properties
  Accessible surface: 347.749  Positive charged surface: 220.767  Negative charged surface: 126.983  Volume: 162.875
  Hydrophobic surface: 187.915  Hydrophilic surface: 159.834
 
 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.