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


PUBCHEM-ZINC00339257

 MMsINC code: MMs02658767
Type: Neutral
Formula: C14H10N2S2
SMILES:   s1c(nnc1Sc1ccccc1)-c1ccccc1
InChI:   InChI=1/C14H10N2S2/c1-3-7-11(8-4-1)13-15-16-14(18-13)17-12-9-5-2-6-10-12/h1-10H

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)=55.87 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.38 g/mol  logS: -6.85401  SlogP: 4.3563  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0499708  Sterimol/B1: 3.51005  Sterimol/B2: 3.62772  Sterimol/B3: 3.66845
  Sterimol/B4: 5.12768  Sterimol/L: 15.6095 
 
 Surface and Volume Properties
  Accessible surface: 489.546  Positive charged surface: 220.09  Negative charged surface: 269.457  Volume: 247.25
  Hydrophobic surface: 448.844  Hydrophilic surface: 40.702
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.