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


NCID-ZINC04706614

 MMsINC code: MMs02395177
Type: Neutral
Formula: C5H12O2S2
SMILES:   SCC(CO)(CO)CS
InChI:   InChI=1/C5H12O2S2/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)=33.1993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.281 g/mol  logS: -1.11327  SlogP: -0.183  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.460249  Sterimol/B1: 2.12519  Sterimol/B2: 2.72998  Sterimol/B3: 3.92428
  Sterimol/B4: 5.02132  Sterimol/L: 8.22491 
 
 Surface and Volume Properties
  Accessible surface: 335.485  Positive charged surface: 235.508  Negative charged surface: 99.9771  Volume: 152.875
  Hydrophobic surface: 169.792  Hydrophilic surface: 165.693
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.