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


KEYORGANICS-ZINC01395723

 MMsINC code: MMs02102902
Type: Neutral
Formula: C11H14O3S
SMILES:   S(CC(OCC)=O)c1ccc(OC)cc1
InChI:   InChI=1/C11H14O3S/c1-3-14-11(12)8-15-10-6-4-9(13-2)5-7-10/h4-7H,3,8H2,1-2H3

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)=48.5431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.296 g/mol  logS: -3.19204  SlogP: 2.3504  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.012707  Sterimol/B1: 2.37482  Sterimol/B2: 2.37605  Sterimol/B3: 2.44594
  Sterimol/B4: 5.79756  Sterimol/L: 16.4573 
 
 Surface and Volume Properties
  Accessible surface: 468.913  Positive charged surface: 310.211  Negative charged surface: 158.702  Volume: 218.875
  Hydrophobic surface: 359.619  Hydrophilic surface: 109.294
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.