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


ASINEX-ZINC00897448

 MMsINC code: MMs00211670
Type: Neutral
Formula: C20H16N2O3S
SMILES:   s1c2c(OC(N)=C(C#N)C2c2ccc(OC)cc2OC)c2c1cccc2
InChI:   InChI=1/C20H16N2O3S/c1-23-11-7-8-12(15(9-11)24-2)17-14(10-21)20(22)25-18-13-5-3-4-6-16(13)26-19(17)18/h3-9,17H,22H2,1-2H3/t17-/m0/s1

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)=85.3775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.425 g/mol  logS: -6.04156  SlogP: 4.13668  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.284137  Sterimol/B1: 2.12333  Sterimol/B2: 2.22466  Sterimol/B3: 7.87996
  Sterimol/B4: 8.83669  Sterimol/L: 14.4137 
 
 Surface and Volume Properties
  Accessible surface: 597.696  Positive charged surface: 377.379  Negative charged surface: 215.474  Volume: 332.875
  Hydrophobic surface: 467.721  Hydrophilic surface: 129.975
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.