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


CHEMBRIDGE-ZINC00041240

 MMsINC code: MMs00584430
Type: Neutral
Formula: C14H12NS+
SMILES:   s1c2c([n+](c1)Cc1ccccc1)cccc2
InChI:   InChI=1/C14H12NS/c1-2-6-12(7-3-1)10-15-11-16-14-9-5-4-8-13(14)15/h1-9,11H,10H2/q+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)=56.6833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.323 g/mol  logS: -3.70751  SlogP: 3.5035  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130764  Sterimol/B1: 2.35436  Sterimol/B2: 3.24562  Sterimol/B3: 4.53584
  Sterimol/B4: 6.00342  Sterimol/L: 12.0089 
 
 Surface and Volume Properties
  Accessible surface: 425.859  Positive charged surface: 229.588  Negative charged surface: 196.271  Volume: 224.125
  Hydrophobic surface: 395.986  Hydrophilic surface: 29.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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.