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


NCID-ZINC05062943

 MMsINC code: MMs02434702
Type: Neutral
Formula: C6H6N2OS
SMILES:   S(=O)=NNc1ccccc1
InChI:   InChI=1/C6H6N2OS/c9-10-8-7-6-4-2-1-3-5-6/h1-5,7H

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)=101.674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.193 g/mol  logS: -2.08879  SlogP: 1.7303  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.61659e-07  Sterimol/B1: 2.33175  Sterimol/B2: 2.33425  Sterimol/B3: 3.47735
  Sterimol/B4: 4.30391  Sterimol/L: 11.4361 
 
 Surface and Volume Properties
  Accessible surface: 330.813  Positive charged surface: 177.761  Negative charged surface: 153.052  Volume: 133.75
  Hydrophobic surface: 199.476  Hydrophilic surface: 131.337
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.