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


ASINEX-ZINC04713969

 MMsINC code: MMs00363533
Type: Neutral
Formula: C21H16N2O2S
SMILES:   s1c2c(nc1-c1ccc(\N=C\c3cccc(C)c3O)cc1O)cccc2
InChI:   InChI=1/C21H16N2O2S/c1-13-5-4-6-14(20(13)25)12-22-15-9-10-16(18(24)11-15)21-23-17-7-2-3-8-19(17)26-21/h2-12,24-25H,1H3/b22-12+

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)=100.927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.437 g/mol  logS: -6.11696  SlogP: 5.43352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0180771  Sterimol/B1: 2.55097  Sterimol/B2: 2.84447  Sterimol/B3: 3.82684
  Sterimol/B4: 5.67942  Sterimol/L: 20.3761 
 
 Surface and Volume Properties
  Accessible surface: 620.139  Positive charged surface: 363.732  Negative charged surface: 256.407  Volume: 337.875
  Hydrophobic surface: 517.33  Hydrophilic surface: 102.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.