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


ASINEX-ZINC00073711

 MMsINC code: MMs00069490
Type: Neutral
Formula: C10H8N3S+
SMILES:   s1cc(nc1)-c1[nH+]c2c([nH]1)cccc2
InChI:   InChI=1/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13)/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)=26.2275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.261 g/mol  logS: -3.30428  SlogP: 2.1055  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.44186e-08  Sterimol/B1: 2.18447  Sterimol/B2: 2.18553  Sterimol/B3: 3.25471
  Sterimol/B4: 4.77103  Sterimol/L: 13.0125 
 
 Surface and Volume Properties
  Accessible surface: 387.182  Positive charged surface: 225.683  Negative charged surface: 161.499  Volume: 183.875
  Hydrophobic surface: 278.041  Hydrophilic surface: 109.141
 
 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


MMs00069491
ASINEX-ZINC00073711