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


ENAMINE-ZINC03416166

 MMsINC code: MMs01428968
Type: Neutral
Formula: C11H9Cl2NOS
SMILES:   Clc1cc(ccc1Cl)CC(SC#N)C(=O)C
InChI:   InChI=1/C11H9Cl2NOS/c1-7(15)11(16-6-14)5-8-2-3-9(12)10(13)4-8/h2-4,11H,5H2,1H3/t11-/m0/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)=47.0117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.171 g/mol  logS: -4.65241  SlogP: 3.70775  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156992  Sterimol/B1: 2.48905  Sterimol/B2: 3.89917  Sterimol/B3: 3.91797
  Sterimol/B4: 5.53323  Sterimol/L: 13.4094 
 
 Surface and Volume Properties
  Accessible surface: 452.757  Positive charged surface: 159.121  Negative charged surface: 293.636  Volume: 231.5
  Hydrophobic surface: 320.226  Hydrophilic surface: 132.531
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.