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


ASINEX-ZINC04020421

 MMsINC code: MMs00297017
Type: Neutral
Formula: C20H15BrN2OS
SMILES:   Brc1ccc(cc1)-c1nc(sc1)/C(=C/c1ccccc1OCC)/C#N
InChI:   InChI=1/C20H15BrN2OS/c1-2-24-19-6-4-3-5-15(19)11-16(12-22)20-23-18(13-25-20)14-7-9-17(21)10-8-14/h3-11,13H,2H2,1H3/b16-11+

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)=96.6549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.323 g/mol  logS: -6.58373  SlogP: 6.03548  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0214849  Sterimol/B1: 1.969  Sterimol/B2: 2.37457  Sterimol/B3: 3.94956
  Sterimol/B4: 8.65683  Sterimol/L: 18.8663 
 
 Surface and Volume Properties
  Accessible surface: 647.45  Positive charged surface: 293.763  Negative charged surface: 353.686  Volume: 353
  Hydrophobic surface: 555.514  Hydrophilic surface: 91.936
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.