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


ENAMINE-ZINC02641148

 MMsINC code: MMs01269153
Type: Neutral
Formula: C11H15NO6S
SMILES:   S(=O)(=O)(NC(C(O)C)C(O)=O)c1ccc(OC)cc1
InChI:   InChI=1/C11H15NO6S/c1-7(13)10(11(14)15)12-19(16,17)9-5-3-8(18-2)4-6-9/h3-7,10,12-13H,1-2H3,(H,14,15)/t7-,10-/m1/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)=40.0376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.308 g/mol  logS: -1.39375  SlogP: -0.1925  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203833  Sterimol/B1: 2.45644  Sterimol/B2: 3.59489  Sterimol/B3: 5.45667
  Sterimol/B4: 6.40992  Sterimol/L: 13.0916 
 
 Surface and Volume Properties
  Accessible surface: 466.427  Positive charged surface: 282.155  Negative charged surface: 184.271  Volume: 241.75
  Hydrophobic surface: 248.91  Hydrophilic surface: 217.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01269154
ENAMINE-ZINC02641148