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


PUBCHEM-ZINC05546198

 MMsINC code: MMs03303563
Type: Neutral
Formula: C16H17NO4S
SMILES:   S(=O)(=O)(NC(C(O)=O)c1ccc(cc1)C)c1ccc(cc1)C
InChI:   InChI=1/C16H17NO4S/c1-11-3-7-13(8-4-11)15(16(18)19)17-22(20,21)14-9-5-12(2)6-10-14/h3-10,15,17H,1-2H3,(H,18,19)/t15-/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)=44.8362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.381 g/mol  logS: -3.93444  SlogP: 2.50314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0758838  Sterimol/B1: 2.88954  Sterimol/B2: 3.62329  Sterimol/B3: 4.83057
  Sterimol/B4: 5.18516  Sterimol/L: 16.6786 
 
 Surface and Volume Properties
  Accessible surface: 544.333  Positive charged surface: 289.278  Negative charged surface: 255.056  Volume: 290.875
  Hydrophobic surface: 405.124  Hydrophilic surface: 139.209
 
 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


MMs03303564
PUBCHEM-ZINC05546198