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


ASINEX-ZINC00083464

 MMsINC code: MMs00071692
Type: Neutral
Formula: C15H15NO4S
SMILES:   S(=O)(=O)(NC(C(O)=O)c1ccccc1)c1ccc(cc1)C
InChI:   InChI=1/C15H15NO4S/c1-11-7-9-13(10-8-11)21(19,20)16-14(15(17)18)12-5-3-2-4-6-12/h2-10,14,16H,1H3,(H,17,18)/t14-/m0/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)=42.2265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.354 g/mol  logS: -3.46052  SlogP: 2.19472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0960401  Sterimol/B1: 2.67121  Sterimol/B2: 2.8851  Sterimol/B3: 5.0685
  Sterimol/B4: 5.90474  Sterimol/L: 15.7685 
 
 Surface and Volume Properties
  Accessible surface: 513.955  Positive charged surface: 263.921  Negative charged surface: 250.035  Volume: 272.25
  Hydrophobic surface: 375.396  Hydrophilic surface: 138.559
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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:  
   

Ions/Tautomers related molecules


MMs00071693
ASINEX-ZINC00083464