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


CHEMBRIDGE-ZINC02883326

 MMsINC code: MMs00734818
Type: Neutral
Formula: C13H11N3S
SMILES:   s1c2cc(Nc3ccncc3)ccc2nc1C
InChI:   InChI=1/C13H11N3S/c1-9-15-12-3-2-11(8-13(12)17-9)16-10-4-6-14-7-5-10/h2-8H,1H3,(H,14,16)

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)=61.2878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.318 g/mol  logS: -2.42446  SlogP: 3.74332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0346319  Sterimol/B1: 2.79275  Sterimol/B2: 3.08847  Sterimol/B3: 3.73939
  Sterimol/B4: 4.1606  Sterimol/L: 15.4025 
 
 Surface and Volume Properties
  Accessible surface: 457.27  Positive charged surface: 287.171  Negative charged surface: 170.099  Volume: 226.875
  Hydrophobic surface: 401.463  Hydrophilic surface: 55.807
 
 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.