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


MAYBRIDGE-ZINC02162770

 MMsINC code: MMs02159403
Type: Neutral
Formula: C9H5Cl2NOS
SMILES:   Clc1cc(ccc1Cl)C(=O)CSC#N
InChI:   InChI=1/C9H5Cl2NOS/c10-7-2-1-6(3-8(7)11)9(13)4-14-5-12/h1-3H,4H2

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)=41.2546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.117 g/mol  logS: -4.58358  SlogP: 3.39038  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0106252  Sterimol/B1: 2.37303  Sterimol/B2: 2.37608  Sterimol/B3: 2.60256
  Sterimol/B4: 6.50545  Sterimol/L: 14.2388 
 
 Surface and Volume Properties
  Accessible surface: 415.687  Positive charged surface: 135.453  Negative charged surface: 280.234  Volume: 198.125
  Hydrophobic surface: 259.886  Hydrophilic surface: 155.801
 
 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.