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


PUBCHEM-ZINC02985911

 MMsINC code: MMs02974844
Type: Neutral
Formula: C14H14O4S
SMILES:   S(Oc1ccccc1)(=O)(=O)c1ccc(OCC)cc1
InChI:   InChI=1/C14H14O4S/c1-2-17-12-8-10-14(11-9-12)19(15,16)18-13-6-4-3-5-7-13/h3-11H,2H2,1H3

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)=70.7244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.328 g/mol  logS: -3.8598  SlogP: 2.853  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0609813  Sterimol/B1: 3.145  Sterimol/B2: 3.5215  Sterimol/B3: 3.73994
  Sterimol/B4: 6.61198  Sterimol/L: 14.3771 
 
 Surface and Volume Properties
  Accessible surface: 483.725  Positive charged surface: 263.428  Negative charged surface: 220.297  Volume: 249.5
  Hydrophobic surface: 382.877  Hydrophilic surface: 100.848
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.