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


ASINEX-ZINC00225954

 MMsINC code: MMs00094304
Type: Neutral
Formula: C13H11N3S
SMILES:   s1c2cc(N)ccc2nc1-c1ccc(N)cc1
InChI:   InChI=1/C13H11N3S/c14-9-3-1-8(2-4-9)13-16-11-6-5-10(15)7-12(11)17-13/h1-7H,14-15H2

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)=59.7034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.318 g/mol  logS: -4.19741  SlogP: 3.1277  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.40427e-07  Sterimol/B1: 2.17963  Sterimol/B2: 2.19037  Sterimol/B3: 2.98701
  Sterimol/B4: 4.97388  Sterimol/L: 15.7129 
 
 Surface and Volume Properties
  Accessible surface: 453.196  Positive charged surface: 266.645  Negative charged surface: 186.551  Volume: 225.5
  Hydrophobic surface: 304.996  Hydrophilic surface: 148.2
 
 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.