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


MAYBRIDGE-ZINC00141706

MMsINC code: MMs02139673

Type: Neutral
Formula: C7H6N2S
SMILES:   s1cc(cc1)-c1[nH]ncc1
InChI:   InChI=1/C7H6N2S/c1-3-8-9-7(1)6-2-4-10-5-6/h1-5H,(H,8,9)

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)=23.2395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.205 g/mol  logS: -1.86985  SlogP: 2.1382  Reactive groups: 0
 
 Topological Properties
  Globularity: 9.76859e-07  Sterimol/B1: 2.184  Sterimol/B2: 2.186  Sterimol/B3: 3.09646
  Sterimol/B4: 4.27724  Sterimol/L: 10.78 
 
 Surface and Volume Properties
  Accessible surface: 314.132  Positive charged surface: 143.61  Negative charged surface: 170.522  Volume: 136.875
  Hydrophobic surface: 260.471  Hydrophilic surface: 53.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.