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


PUBCHEM-ZINC05804683

 MMsINC code: MMs03392623
Type: Neutral
Formula: C14H10N2OS
SMILES:   s1c2c(cccc2)c(O)c1\C=N/c1ncccc1
InChI:   InChI=1/C14H10N2OS/c17-14-10-5-1-2-6-11(10)18-12(14)9-16-13-7-3-4-8-15-13/h1-9,17H/b16-9-

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)=95.352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.313 g/mol  logS: -3.65414  SlogP: 3.7525  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0849809  Sterimol/B1: 3.30524  Sterimol/B2: 3.59146  Sterimol/B3: 3.94754
  Sterimol/B4: 6.05891  Sterimol/L: 12.1945 
 
 Surface and Volume Properties
  Accessible surface: 447.76  Positive charged surface: 269.759  Negative charged surface: 172.466  Volume: 231.375
  Hydrophobic surface: 350.362  Hydrophilic surface: 97.398
 
 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.