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


PUBCHEM-ZINC00480812

 MMsINC code: MMs02689796
Type: Neutral
Formula: C12H8N2S2
SMILES:   s1ccnc1-c1ccc(cc1)-c1sccn1
InChI:   InChI=1/C12H8N2S2/c1-2-10(12-14-6-8-16-12)4-3-9(1)11-13-5-7-15-11/h1-8H

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)=52.9221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.342 g/mol  logS: -4.49546  SlogP: 3.9336  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.14633e-07  Sterimol/B1: 2.19182  Sterimol/B2: 2.19214  Sterimol/B3: 2.42008
  Sterimol/B4: 4.84079  Sterimol/L: 15.6563 
 
 Surface and Volume Properties
  Accessible surface: 436.223  Positive charged surface: 229.319  Negative charged surface: 206.904  Volume: 218.625
  Hydrophobic surface: 401.491  Hydrophilic surface: 34.732
 
 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.