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


COMGENEX-ZINC06710049

 MMsINC code: MMs01190774
Type: Neutral
Formula: C18H13N3S
SMILES:   s1cccc1-c1nc(Nc2ccccc2)c2c(n1)cccc2
InChI:   InChI=1/C18H13N3S/c1-2-7-13(8-3-1)19-17-14-9-4-5-10-15(14)20-18(21-17)16-11-6-12-22-16/h1-12H,(H,19,20,21)

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)=74.1569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.389 g/mol  logS: -6.37421  SlogP: 5.1019  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0271969  Sterimol/B1: 2.73919  Sterimol/B2: 2.88299  Sterimol/B3: 5.12161
  Sterimol/B4: 7.87988  Sterimol/L: 14.0074 
 
 Surface and Volume Properties
  Accessible surface: 517.217  Positive charged surface: 264.269  Negative charged surface: 248.493  Volume: 287.375
  Hydrophobic surface: 475.551  Hydrophilic surface: 41.666
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.