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


ASINEX-ZINC04301938

 MMsINC code: MMs00323530
Type: Neutral
Formula: C14H10N3S+
SMILES:   s1cccc1\C=C(\C#N)/c1[nH+]c2c([nH]1)cccc2
InChI:   InChI=1/C14H9N3S/c15-9-10(8-11-4-3-7-18-11)14-16-12-5-1-2-6-13(12)17-14/h1-8H,(H,16,17)/p+1/b10-8+

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)=28.61 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.321 g/mol  logS: -4.05292  SlogP: 3.10768  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00768713  Sterimol/B1: 2.55539  Sterimol/B2: 2.78627  Sterimol/B3: 4.42826
  Sterimol/B4: 4.5427  Sterimol/L: 15.529 
 
 Surface and Volume Properties
  Accessible surface: 478.554  Positive charged surface: 232.231  Negative charged surface: 246.324  Volume: 238.75
  Hydrophobic surface: 356.808  Hydrophilic surface: 121.746
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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


MMs00323531
ASINEX-ZINC04301938