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


ASINEX-ZINC00276147

 MMsINC code: MMs00106046
Type: Neutral
Formula: C16H14N3S2+
SMILES:   s1c2c(nc1SCc1[nH+]c3n(c1)C=CC=C3C)cccc2
InChI:   InChI=1/C16H13N3S2/c1-11-5-4-8-19-9-12(17-15(11)19)10-20-16-18-13-6-2-3-7-14(13)21-16/h2-9H,10H2,1H3/p+1

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)=34.6838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.441 g/mol  logS: -4.83735  SlogP: 4.3582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0386785  Sterimol/B1: 1.97627  Sterimol/B2: 3.30317  Sterimol/B3: 4.69662
  Sterimol/B4: 6.83753  Sterimol/L: 17.9929 
 
 Surface and Volume Properties
  Accessible surface: 559.543  Positive charged surface: 340.752  Negative charged surface: 218.791  Volume: 290
  Hydrophobic surface: 435.792  Hydrophilic surface: 123.751
 
 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


MMs00106047
ASINEX-ZINC00276147