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


NCID-ZINC01648614

 MMsINC code: MMs02288756
Type: Neutral
Formula: C9H7N2S+
SMILES:   s1cc[n+]2c3c([nH]c12)cccc3
InChI:   InChI=1/C9H6N2S/c1-2-4-8-7(3-1)10-9-11(8)5-6-12-9/h1-6H/p+1

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)=50.9081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.235 g/mol  logS: -3.20505  SlogP: 1.9681  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.55455e-07  Sterimol/B1: 2.18272  Sterimol/B2: 2.18728  Sterimol/B3: 3.84552
  Sterimol/B4: 4.2167  Sterimol/L: 11.408 
 
 Surface and Volume Properties
  Accessible surface: 353.314  Positive charged surface: 193.33  Negative charged surface: 159.984  Volume: 161.375
  Hydrophobic surface: 292.855  Hydrophilic surface: 60.459
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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.