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


ASINEX-ZINC05003683

 MMsINC code: MMs00433181
Type: Neutral
Formula: C11H7N3OS
SMILES:   s1ccnc1\N=C/1\c2c(NC\1=O)cccc2
InChI:   InChI=1/C11H7N3OS/c15-10-9(14-11-12-5-6-16-11)7-3-1-2-4-8(7)13-10/h1-6H,(H,12,13,14,15)

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)=63.7628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.263 g/mol  logS: -3.43072  SlogP: 2.216  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0487841  Sterimol/B1: 2.4231  Sterimol/B2: 2.88474  Sterimol/B3: 3.74132
  Sterimol/B4: 7.55084  Sterimol/L: 11.4423 
 
 Surface and Volume Properties
  Accessible surface: 400.306  Positive charged surface: 202.125  Negative charged surface: 198.182  Volume: 197.25
  Hydrophobic surface: 272.435  Hydrophilic surface: 127.871
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.