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


CHEMBRIDGE-ZINC00302206

 MMsINC code: MMs00604172
Type: Neutral
Formula: C16H14N2S2
SMILES:   s1c2c(nc1C(=S)Nc1ccc(cc1C)C)cccc2
InChI:   InChI=1/C16H14N2S2/c1-10-7-8-12(11(2)9-10)17-15(19)16-18-13-5-3-4-6-14(13)20-16/h3-9H,1-2H3,(H,17,19)

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)=104.538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.434 g/mol  logS: -5.74115  SlogP: 4.70074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0208629  Sterimol/B1: 2.90918  Sterimol/B2: 3.02976  Sterimol/B3: 3.71392
  Sterimol/B4: 5.22519  Sterimol/L: 17.0891 
 
 Surface and Volume Properties
  Accessible surface: 532.959  Positive charged surface: 271.967  Negative charged surface: 260.992  Volume: 279.125
  Hydrophobic surface: 442.798  Hydrophilic surface: 90.161
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.