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


SIAL-ZINC04526655

 MMsINC code: MMs03916807
Type: Neutral
Formula: C14H28O6S2
SMILES:   SCC1OCCOCCOCCOCCOCCOC1CS
InChI:   InChI=1/C14H28O6S2/c21-11-13-14(12-22)20-10-8-18-6-4-16-2-1-15-3-5-17-7-9-19-13/h13-14,21-22H,1-12H2/t13-,14-/m1/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)=160.452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.504 g/mol  logS: -2.57214  SlogP: 0.6964  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0695516  Sterimol/B1: 3.20857  Sterimol/B2: 3.73833  Sterimol/B3: 5.21109
  Sterimol/B4: 6.75901  Sterimol/L: 13.8133 
 
 Surface and Volume Properties
  Accessible surface: 605.827  Positive charged surface: 502.867  Negative charged surface: 102.96  Volume: 331.25
  Hydrophobic surface: 501.556  Hydrophilic surface: 104.271
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.