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


ASINEX-ZINC00046507

 MMsINC code: MMs00064078
Type: Neutral
Formula: C13H11BrN2S
SMILES:   Brc1ccc(NC(=S)Nc2ccccc2)cc1
InChI:   InChI=1/C13H11BrN2S/c14-10-6-8-12(9-7-10)16-13(17)15-11-4-2-1-3-5-11/h1-9H,(H2,15,16,17)

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)=115.108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.215 g/mol  logS: -5.55908  SlogP: 4.258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.058288  Sterimol/B1: 2.882  Sterimol/B2: 2.98407  Sterimol/B3: 3.15984
  Sterimol/B4: 4.41498  Sterimol/L: 15.7797 
 
 Surface and Volume Properties
  Accessible surface: 489.077  Positive charged surface: 218.382  Negative charged surface: 270.695  Volume: 250.75
  Hydrophobic surface: 404.454  Hydrophilic surface: 84.623
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.