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


CHEMBLOCK-ZINC00533969

 MMsINC code: MMs00505256
Type: Neutral
Formula: C17H14N2S
SMILES:   s1c2n(c3c(c2nc1C)cccc3)Cc1ccccc1
InChI:   InChI=1/C17H14N2S/c1-12-18-16-14-9-5-6-10-15(14)19(17(16)20-12)11-13-7-3-2-4-8-13/h2-10H,11H2,1H3

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)=73.1149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.379 g/mol  logS: -4.77859  SlogP: 4.87412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11883  Sterimol/B1: 2.58404  Sterimol/B2: 3.03611  Sterimol/B3: 4.15047
  Sterimol/B4: 8.86895  Sterimol/L: 12.8901 
 
 Surface and Volume Properties
  Accessible surface: 502.779  Positive charged surface: 270.167  Negative charged surface: 227.077  Volume: 273.625
  Hydrophobic surface: 469.733  Hydrophilic surface: 33.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.