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


PUBCHEM-ZINC05593642

 MMsINC code: MMs03317408
Type: Neutral
Formula: C9H7N3OS
SMILES:   S1\C(=C/c2cccnc2)\C(=O)N=C1N
InChI:   InChI=1/C9H7N3OS/c10-9-12-8(13)7(14-9)4-6-2-1-3-11-5-6/h1-5H,(H2,10,12,13)/b7-4-

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)=56.9634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.241 g/mol  logS: -2.03328  SlogP: 1.0106  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0112359  Sterimol/B1: 2.15842  Sterimol/B2: 2.54153  Sterimol/B3: 2.69771
  Sterimol/B4: 6.07428  Sterimol/L: 12.4701 
 
 Surface and Volume Properties
  Accessible surface: 380.776  Positive charged surface: 233.846  Negative charged surface: 146.93  Volume: 178.5
  Hydrophobic surface: 182.884  Hydrophilic surface: 197.892
 
 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.