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


PUBCHEM-ZINC05954327

 MMsINC code: MMs03458393
Type: Neutral
Formula: C12H13NO5S
SMILES:   s1c(NC(=O)\C=C/C(O)=O)c(cc1CC)C(OC)=O
InChI:   InChI=1/C12H13NO5S/c1-3-7-6-8(12(17)18-2)11(19-7)13-9(14)4-5-10(15)16/h4-6H,3H2,1-2H3,(H,13,14)(H,15,16)/b5-4-

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)=55.1379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.304 g/mol  logS: -2.95053  SlogP: 1.67637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0373461  Sterimol/B1: 2.11683  Sterimol/B2: 2.41471  Sterimol/B3: 3.48554
  Sterimol/B4: 9.41775  Sterimol/L: 13.7379 
 
 Surface and Volume Properties
  Accessible surface: 508.755  Positive charged surface: 330.633  Negative charged surface: 178.121  Volume: 246.125
  Hydrophobic surface: 334.097  Hydrophilic surface: 174.658
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.