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


ENAMINE-ZINC01559164

 MMsINC code: MMs01242678
Type: Tautomer
Formula: C6H4N2S
SMILES:   Sc1ncccc1C#N
InChI:   InChI=1/C6H4N2S/c7-4-5-2-1-3-8-6(5)9/h1-3H,(H,8,9)

Download   format file 
Drug Similarity  |  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)=23.7372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 136.178 g/mol  logS: -1.80691  SlogP: 1.24198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.028521  Sterimol/B1: 2.12602  Sterimol/B2: 2.71385  Sterimol/B3: 3.44912
  Sterimol/B4: 4.27003  Sterimol/L: 8.9558 
 
 Surface and Volume Properties
  Accessible surface: 302.013  Positive charged surface: 153.035  Negative charged surface: 148.978  Volume: 123.875
  Hydrophobic surface: 159.016  Hydrophilic surface: 142.997
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:  
   
Parent related molecule:


MMs01242677
ENAMINE-ZINC01559164