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


NIH-ZINC00475200

 MMsINC code: MMs02521842
Type: Neutral
Formula: C11H15NO4S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C(OCC)=O)CC
InChI:   InChI=1/C11H15NO4S/c1-3-16-11(13)9-5-7-10(8-6-9)12-17(14,15)4-2/h5-8,12H,3-4H2,1-2H3

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)=25.6107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.31 g/mol  logS: -2.25901  SlogP: 1.6249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0969567  Sterimol/B1: 2.65667  Sterimol/B2: 3.84821  Sterimol/B3: 4.08408
  Sterimol/B4: 5.26618  Sterimol/L: 15.4691 
 
 Surface and Volume Properties
  Accessible surface: 484.905  Positive charged surface: 299.555  Negative charged surface: 185.35  Volume: 231.625
  Hydrophobic surface: 316.607  Hydrophilic surface: 168.298
 
 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.