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


ENAMINE-ZINC03280587

 MMsINC code: MMs01347652
Type: Neutral
Formula: C17H15N3OS
SMILES:   S(CC(=O)Nc1ccccc1C)c1ncnc2c1cccc2
InChI:   InChI=1/C17H15N3OS/c1-12-6-2-4-8-14(12)20-16(21)10-22-17-13-7-3-5-9-15(13)18-11-19-17/h2-9,11H,10H2,1H3,(H,20,21)

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)=75.8067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.393 g/mol  logS: -5.62398  SlogP: 3.66902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0115906  Sterimol/B1: 2.2015  Sterimol/B2: 2.9996  Sterimol/B3: 3.18206
  Sterimol/B4: 6.6738  Sterimol/L: 17.7291 
 
 Surface and Volume Properties
  Accessible surface: 556.621  Positive charged surface: 330.15  Negative charged surface: 221.324  Volume: 291.75
  Hydrophobic surface: 430.871  Hydrophilic surface: 125.75
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.