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


ENAMINE-ZINC03323438

 MMsINC code: MMs01371558
Type: Neutral
Formula: C19H18N4OS
SMILES:   S(Cc1ccc(cc1)C#N)c1nnc(n1CC)-c1ccc(OC)cc1
InChI:   InChI=1/C19H18N4OS/c1-3-23-18(16-8-10-17(24-2)11-9-16)21-22-19(23)25-13-15-6-4-14(12-20)5-7-15/h4-11H,3,13H2,1-2H3

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)=82.3969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.446 g/mol  logS: -6.68261  SlogP: 4.67038  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0294414  Sterimol/B1: 2.45697  Sterimol/B2: 3.24594  Sterimol/B3: 3.92447
  Sterimol/B4: 6.84982  Sterimol/L: 21.9504 
 
 Surface and Volume Properties
  Accessible surface: 616.554  Positive charged surface: 371.432  Negative charged surface: 245.122  Volume: 335.75
  Hydrophobic surface: 441.678  Hydrophilic surface: 174.876
 
 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.