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


ASINEX-ZINC00877667

 MMsINC code: MMs00204462
Type: Neutral
Formula: C19H19N3O2S
SMILES:   S(CC(=O)c1ccc(OC)cc1)c1nnc(n1C)Cc1ccccc1
InChI:   InChI=1/C19H19N3O2S/c1-22-18(12-14-6-4-3-5-7-14)20-21-19(22)25-13-17(23)15-8-10-16(24-2)11-9-15/h3-11H,12-13H2,1-2H3

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)=81.2981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.446 g/mol  logS: -5.28491  SlogP: 3.74867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0437635  Sterimol/B1: 2.16093  Sterimol/B2: 3.56583  Sterimol/B3: 4.4813
  Sterimol/B4: 7.57821  Sterimol/L: 18.9537 
 
 Surface and Volume Properties
  Accessible surface: 623.05  Positive charged surface: 387.018  Negative charged surface: 236.032  Volume: 339.375
  Hydrophobic surface: 509.625  Hydrophilic surface: 113.425
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.