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


PUBCHEM-ZINC00482282

 MMsINC code: MMs02690592
Type: Ionized
Formula: C15H14NO4S-
SMILES:   S(=O)(=O)(Nc1ccccc1)c1cc(cc(C)c1C)C(=O)[O-]
InChI:   InChI=1/C15H15NO4S/c1-10-8-12(15(17)18)9-14(11(10)2)21(19,20)16-13-6-4-3-5-7-13/h3-9,16H,1-2H3,(H,17,18)/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)=40.8476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.346 g/mol  logS: -3.91096  SlogP: 1.46774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.33843  Sterimol/B1: 3.49581  Sterimol/B2: 4.30282  Sterimol/B3: 6.06794
  Sterimol/B4: 6.2071  Sterimol/L: 11.7733 
 
 Surface and Volume Properties
  Accessible surface: 487.342  Positive charged surface: 235.669  Negative charged surface: 251.673  Volume: 272.5
  Hydrophobic surface: 324.415  Hydrophilic surface: 162.927
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs02690591
PUBCHEM-ZINC00482282