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


NCID-ZINC05086726

 MMsINC code: MMs02439605
Type: Neutral
Formula: C16H14N2S
SMILES:   S(Cc1c2c(cc3c1cccc3)cccc2)C(N)=N
InChI:   InChI=1/C16H14N2S/c17-16(18)19-10-15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)15/h1-9H,10H2,(H3,17,18)

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)=48.8602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.368 g/mol  logS: -6.64136  SlogP: 4.38607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.065186  Sterimol/B1: 1.307  Sterimol/B2: 5.02816  Sterimol/B3: 6.01752
  Sterimol/B4: 6.03765  Sterimol/L: 12.6908 
 
 Surface and Volume Properties
  Accessible surface: 490.427  Positive charged surface: 243.659  Negative charged surface: 223.889  Volume: 258.625
  Hydrophobic surface: 344.718  Hydrophilic surface: 145.709
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.