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


ASINEX-ZINC04719567

 MMsINC code: MMs00365418
Type: Neutral
Formula: C22H19N3O2S
SMILES:   S1\C(\NC(=O)C1Cc1ccccc1)=N/N=C\c1oc(cc1)-c1ccc(cc1)C
InChI:   InChI=1/C22H19N3O2S/c1-15-7-9-17(10-8-15)19-12-11-18(27-19)14-23-25-22-24-21(26)20(28-22)13-16-5-3-2-4-6-16/h2-12,14,20H,13H2,1H3,(H,24,25,26)/b23-14-/t20-/m1/s1

Download   format file 
Drug Similarity  |  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)=79.6822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.479 g/mol  logS: -7.89905  SlogP: 4.41919  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.012684  Sterimol/B1: 2.29312  Sterimol/B2: 2.79521  Sterimol/B3: 3.21874
  Sterimol/B4: 9.37049  Sterimol/L: 19.8505 
 
 Surface and Volume Properties
  Accessible surface: 673.347  Positive charged surface: 376.907  Negative charged surface: 296.44  Volume: 370.75
  Hydrophobic surface: 534.695  Hydrophilic surface: 138.652
 
 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.