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


CHEMBRIDGE-ZINC04159298

 MMsINC code: MMs00763931
Type: Neutral
Formula: C10H11N2S+
SMILES:   s1cc[n+](Cc2ccccc2)c1N
InChI:   InChI=1/C10H10N2S/c11-10-12(6-7-13-10)8-9-4-2-1-3-5-9/h1-7,11H,8H2/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)=44.5276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.278 g/mol  logS: -2.21465  SlogP: 1.9325  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149236  Sterimol/B1: 2.95326  Sterimol/B2: 3.611  Sterimol/B3: 4.10428
  Sterimol/B4: 4.40381  Sterimol/L: 11.1693 
 
 Surface and Volume Properties
  Accessible surface: 380.74  Positive charged surface: 214.054  Negative charged surface: 166.686  Volume: 186.125
  Hydrophobic surface: 319.805  Hydrophilic surface: 60.935
 
 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.