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


ENAMINE-ZINC02522949

 MMsINC code: MMs01251559
Type: Ionized
Formula: C13H14NO5S-
SMILES:   s1c2c(CCCC2)c(C(OCC)=O)c1NC(=O)C(=O)[O-]
InChI:   InChI=1/C13H15NO5S/c1-2-19-13(18)9-7-5-3-4-6-8(7)20-11(9)14-10(15)12(16)17/h2-6H2,1H3,(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)=55.4621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.323 g/mol  logS: -3.60602  SlogP: 0.49194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0582211  Sterimol/B1: 2.23346  Sterimol/B2: 2.46852  Sterimol/B3: 3.54544
  Sterimol/B4: 9.76044  Sterimol/L: 13.4236 
 
 Surface and Volume Properties
  Accessible surface: 497.473  Positive charged surface: 309.466  Negative charged surface: 188.007  Volume: 258.625
  Hydrophobic surface: 315.277  Hydrophilic surface: 182.196
 
 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:


MMs01251558
ENAMINE-ZINC02522949