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


AURORAFEINCHEMIE-ZINC06667259

 MMsINC code: MMs00479767
Type: Tautomer
Formula: C13H12N2O2S
SMILES:   s1c2c(nc1N\C=C/1\CC(OC\1=O)C)cccc2
InChI:   InChI=1/C13H12N2O2S/c1-8-6-9(12(16)17-8)7-14-13-15-10-4-2-3-5-11(10)18-13/h2-5,7-8H,6H2,1H3,(H,14,15)/b9-7+/t8-/m1/s1

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)=41.2771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.317 g/mol  logS: -3.51649  SlogP: 2.9275  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.028263  Sterimol/B1: 2.11762  Sterimol/B2: 3.42295  Sterimol/B3: 4.29296
  Sterimol/B4: 5.14075  Sterimol/L: 15.7676 
 
 Surface and Volume Properties
  Accessible surface: 475.272  Positive charged surface: 256.444  Negative charged surface: 218.828  Volume: 235
  Hydrophobic surface: 334.907  Hydrophilic surface: 140.365
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00479766
AURORAFEINCHEMIE-ZINC06667259