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


PUBCHEM-ZINC00873499

 MMsINC code: MMs02740235
Type: Ionized
Formula: C11H9N2O2S-
SMILES:   s1c(C(=O)[O-])c(nc1Nc1ccccc1)C
InChI:   InChI=1/C11H10N2O2S/c1-7-9(10(14)15)16-11(12-7)13-8-5-3-2-4-6-8/h2-6H,1H3,(H,12,13)(H,14,15)/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)=31.5125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.271 g/mol  logS: -3.17273  SlogP: 1.55862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0267867  Sterimol/B1: 2.30884  Sterimol/B2: 2.6099  Sterimol/B3: 3.07244
  Sterimol/B4: 5.96221  Sterimol/L: 13.7127 
 
 Surface and Volume Properties
  Accessible surface: 433.874  Positive charged surface: 218.538  Negative charged surface: 215.336  Volume: 207.875
  Hydrophobic surface: 306.607  Hydrophilic surface: 127.267
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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:


MMs02740234
PUBCHEM-ZINC00873499