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


CHEMBRIDGE-ZINC00474180

 MMsINC code: MMs00628333
Type: Neutral
Formula: C14H13NO5S2
SMILES:   s1c(C(OC)=O)c(C)c(C(OC)=O)c1NC(=O)c1sccc1
InChI:   InChI=1/C14H13NO5S2/c1-7-9(13(17)19-2)12(22-10(7)14(18)20-3)15-11(16)8-5-4-6-21-8/h4-6H,1-3H3,(H,15,16)

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)=73.5888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.392 g/mol  logS: -4.2034  SlogP: 2.94352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0194997  Sterimol/B1: 2.93472  Sterimol/B2: 3.24836  Sterimol/B3: 4.70515
  Sterimol/B4: 7.32219  Sterimol/L: 15.7606 
 
 Surface and Volume Properties
  Accessible surface: 563.722  Positive charged surface: 319.478  Negative charged surface: 244.244  Volume: 286.25
  Hydrophobic surface: 462.288  Hydrophilic surface: 101.434
 
 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.