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


PUBCHEM-ZINC05953205

 MMsINC code: MMs03458033
Type: Ionized
Formula: C13H16NO5S-
SMILES:   s1c(NC(=O)CCCC(=O)[O-])c(cc1C)C(OCC)=O
InChI:   InChI=1/C13H17NO5S/c1-3-19-13(18)9-7-8(2)20-12(9)14-10(15)5-4-6-11(16)17/h7H,3-6H2,1-2H3,(H,14,15)(H,16,17)/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)=18.947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.339 g/mol  logS: -2.79621  SlogP: 1.09192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0158117  Sterimol/B1: 2.38012  Sterimol/B2: 2.38188  Sterimol/B3: 2.52693
  Sterimol/B4: 8.84049  Sterimol/L: 16.9023 
 
 Surface and Volume Properties
  Accessible surface: 562.9  Positive charged surface: 337.755  Negative charged surface: 225.144  Volume: 270.375
  Hydrophobic surface: 370.961  Hydrophilic surface: 191.939
 
 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:


MMs03458032
PUBCHEM-ZINC05953205