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


ASINEX-ZINC00060374

 MMsINC code: MMs00066868
Type: Neutral
Formula: C10H7ClN2OS
SMILES:   Clc1ccc(cc1)C(=O)Nc1sccn1
InChI:   InChI=1/C10H7ClN2OS/c11-8-3-1-7(2-4-8)9(14)13-10-12-5-6-15-10/h1-6H,(H,12,13,14)

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)=42.2323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.698 g/mol  logS: -3.56053  SlogP: 3.0488  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.35427e-07  Sterimol/B1: 2.17731  Sterimol/B2: 2.19269  Sterimol/B3: 2.50629
  Sterimol/B4: 5.13227  Sterimol/L: 14.8901 
 
 Surface and Volume Properties
  Accessible surface: 416.29  Positive charged surface: 186.52  Negative charged surface: 229.77  Volume: 200.875
  Hydrophobic surface: 349.19  Hydrophilic surface: 67.1
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.