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


PUBCHEM-ZINC00996627

 MMsINC code: MMs02752494
Type: Neutral
Formula: C19H16N2O4S
SMILES:   S(=O)(=O)(NC(=O)C)c1ccc(NC(=O)c2c3c(ccc2)cccc3)cc1
InChI:   InChI=1/C19H16N2O4S/c1-13(22)21-26(24,25)16-11-9-15(10-12-16)20-19(23)18-8-4-6-14-5-2-3-7-17(14)18/h2-12H,1H3,(H,20,23)(H,21,22)

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)=61.8274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.413 g/mol  logS: -5.66529  SlogP: 2.9169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0337374  Sterimol/B1: 2.50708  Sterimol/B2: 2.76001  Sterimol/B3: 4.93522
  Sterimol/B4: 7.14684  Sterimol/L: 16.9676 
 
 Surface and Volume Properties
  Accessible surface: 588.227  Positive charged surface: 301.678  Negative charged surface: 278.507  Volume: 326.625
  Hydrophobic surface: 451.682  Hydrophilic surface: 136.545
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  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:  
   

Ions/Tautomers related molecules: no related molecules available.