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


IFLAB-ZINC04033045

 MMsINC code: MMs02008188
Type: Neutral
Formula: C18H14N4OS
SMILES:   s1cccc1CC(=O)Nc1cc(ccc1)-c1nc2n(c1)C=CC=N2
InChI:   InChI=1/C18H14N4OS/c23-17(11-15-6-2-9-24-15)20-14-5-1-4-13(10-14)16-12-22-8-3-7-19-18(22)21-16/h1-10,12H,11H2,(H,20,23)

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)=88.7364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.403 g/mol  logS: -5.29641  SlogP: 3.97937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0341045  Sterimol/B1: 2.49102  Sterimol/B2: 3.06093  Sterimol/B3: 3.79263
  Sterimol/B4: 9.85974  Sterimol/L: 15.7384 
 
 Surface and Volume Properties
  Accessible surface: 585.308  Positive charged surface: 321.201  Negative charged surface: 264.107  Volume: 308.375
  Hydrophobic surface: 459.594  Hydrophilic surface: 125.714
 
 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.