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


PUBCHEM-ZINC05631279

 MMsINC code: MMs03329282
Type: Neutral
Formula: C15H18O5S2
SMILES:   S(=O)(=O)(CC=C)c1cc(OCC=C)ccc1S(=O)(=O)CC=C
InChI:   InChI=1/C15H18O5S2/c1-4-9-20-13-7-8-14(21(16,17)10-5-2)15(12-13)22(18,19)11-6-3/h4-8,12H,1-3,9-11H2

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)=111.159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.436 g/mol  logS: -3.20533  SlogP: 2.1708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0559946  Sterimol/B1: 3.06985  Sterimol/B2: 4.38977  Sterimol/B3: 5.75615
  Sterimol/B4: 6.80002  Sterimol/L: 16.0772 
 
 Surface and Volume Properties
  Accessible surface: 575.966  Positive charged surface: 304.562  Negative charged surface: 271.404  Volume: 301.5
  Hydrophobic surface: 335.373  Hydrophilic surface: 240.593
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.