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


ASINEX-ZINC00064983

 MMsINC code: MMs00067905
Type: Neutral
Formula: C6H5N3OS
SMILES:   s1ccnc1NC(=O)CC#N
InChI:   InChI=1/C6H5N3OS/c7-2-1-5(10)9-6-8-3-4-11-6/h3-4H,1H2,(H,8,9,10)

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)=14.7663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.192 g/mol  logS: -1.31763  SlogP: 0.995284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0134533  Sterimol/B1: 2.37419  Sterimol/B2: 2.37591  Sterimol/B3: 2.76111
  Sterimol/B4: 4.67279  Sterimol/L: 12.232 
 
 Surface and Volume Properties
  Accessible surface: 345.002  Positive charged surface: 191.513  Negative charged surface: 153.489  Volume: 143.625
  Hydrophobic surface: 193.471  Hydrophilic surface: 151.531
 
 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.