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


ASINEX-ZINC00040209

 MMsINC code: MMs00062509
Type: Neutral
Formula: C11H7ClN2O2S
SMILES:   Clc1ccc(cc1)C=C1C(=O)NC(=S)NC1=O
InChI:   InChI=1/C11H7ClN2O2S/c12-7-3-1-6(2-4-7)5-8-9(15)13-11(17)14-10(8)16/h1-5H,(H2,13,14,15,16,17)

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)=19.5863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.708 g/mol  logS: -4.79867  SlogP: 1.2543  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0570118  Sterimol/B1: 2.36791  Sterimol/B2: 2.85173  Sterimol/B3: 3.45727
  Sterimol/B4: 5.25689  Sterimol/L: 14.5949 
 
 Surface and Volume Properties
  Accessible surface: 438.819  Positive charged surface: 177.438  Negative charged surface: 261.381  Volume: 215.75
  Hydrophobic surface: 232.596  Hydrophilic surface: 206.223
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.