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


ENAMINE-ZINC03388104

 MMsINC code: MMs01411975
Type: Neutral
Formula: C19H19NO7S
SMILES:   s1c(C(OC)=O)c(C)c(C(OC)=O)c1NC(=O)COC(=O)c1ccc(cc1)C
InChI:   InChI=1/C19H19NO7S/c1-10-5-7-12(8-6-10)17(22)27-9-13(21)20-16-14(18(23)25-3)11(2)15(28-16)19(24)26-4/h5-8H,9H2,1-4H3,(H,20,21)

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)=106.092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.427 g/mol  logS: -5.27882  SlogP: 2.73364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0101941  Sterimol/B1: 2.9502  Sterimol/B2: 3.29348  Sterimol/B3: 5.85616
  Sterimol/B4: 7.90423  Sterimol/L: 18.8601 
 
 Surface and Volume Properties
  Accessible surface: 691.41  Positive charged surface: 436.765  Negative charged surface: 254.645  Volume: 360.25
  Hydrophobic surface: 548.015  Hydrophilic surface: 143.395
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.