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


PUBCHEM-ZINC06368616

 MMsINC code: MMs03689510
Type: Neutral
Formula: C13H17NO4S
SMILES:   S(=O)(=O)(N\C(=C/C(OCC)=O)\C)Cc1ccccc1
InChI:   InChI=1/C13H17NO4S/c1-3-18-13(15)9-11(2)14-19(16,17)10-12-7-5-4-6-8-12/h4-9,14H,3,10H2,1-2H3/b11-9-

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)=56.6064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.348 g/mol  logS: -2.48101  SlogP: 1.8393  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0286281  Sterimol/B1: 2.53245  Sterimol/B2: 3.61103  Sterimol/B3: 4.13455
  Sterimol/B4: 5.00669  Sterimol/L: 17.6058 
 
 Surface and Volume Properties
  Accessible surface: 520.777  Positive charged surface: 302.485  Negative charged surface: 218.292  Volume: 257
  Hydrophobic surface: 396.919  Hydrophilic surface: 123.858
 
 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


MMs03689511
PUBCHEM-ZINC06368616