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


ENAMINE-ZINC04891345

 MMsINC code: MMs01562202
Type: Neutral
Formula: C19H20N4OS
SMILES:   S(CC(=O)NCCC)c1nc(Nc2ccccc2)c2c(n1)cccc2
InChI:   InChI=1/C19H20N4OS/c1-2-12-20-17(24)13-25-19-22-16-11-7-6-10-15(16)18(23-19)21-14-8-4-3-5-9-14/h3-11H,2,12-13H2,1H3,(H,20,24)(H,21,22,23)

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)=60.986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.462 g/mol  logS: -6.39069  SlogP: 3.9917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0144213  Sterimol/B1: 2.68469  Sterimol/B2: 2.95523  Sterimol/B3: 5.61156
  Sterimol/B4: 8.08253  Sterimol/L: 18.8173 
 
 Surface and Volume Properties
  Accessible surface: 639.892  Positive charged surface: 394.842  Negative charged surface: 240.191  Volume: 340
  Hydrophobic surface: 496.184  Hydrophilic surface: 143.708
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.