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


ACROSORGANICS-ZINC02563999

 MMsINC code: MMs00014382
Type: Neutral
Formula: C8H9ClOS
SMILES:   ClCCCC(=O)c1sccc1
InChI:   InChI=1/C8H9ClOS/c9-5-1-3-7(10)8-4-2-6-11-8/h2,4,6H,1,3,5H2

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)=19.317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.678 g/mol  logS: -2.34543  SlogP: 2.9498  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0280317  Sterimol/B1: 2.37366  Sterimol/B2: 2.37683  Sterimol/B3: 3.39403
  Sterimol/B4: 3.91814  Sterimol/L: 13.3212 
 
 Surface and Volume Properties
  Accessible surface: 374.761  Positive charged surface: 167.785  Negative charged surface: 206.976  Volume: 170.375
  Hydrophobic surface: 270.776  Hydrophilic surface: 103.985
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.