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


PUBCHEM-ZINC00582791

 MMsINC code: MMs02710151
Type: Neutral
Formula: C15H15NO4S
SMILES:   S(=O)(=O)(Nc1ccccc1)c1cc(ccc1C)C(OC)=O
InChI:   InChI=1/C15H15NO4S/c1-11-8-9-12(15(17)20-2)10-14(11)21(18,19)16-13-6-4-3-5-7-13/h3-10,16H,1-2H3

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)=56.782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.354 g/mol  logS: -3.58892  SlogP: 2.58242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194335  Sterimol/B1: 2.43258  Sterimol/B2: 3.74232  Sterimol/B3: 5.03346
  Sterimol/B4: 8.56401  Sterimol/L: 12.9005 
 
 Surface and Volume Properties
  Accessible surface: 512.323  Positive charged surface: 304.654  Negative charged surface: 207.669  Volume: 273.75
  Hydrophobic surface: 398.574  Hydrophilic surface: 113.749
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.