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


ENAMINE-ZINC04206546

 MMsINC code: MMs01534295
Type: Neutral
Formula: C14H16ClNO7S
SMILES:   ClCC(=O)Nc1sc(C(OC)=O)c(CC(OC)=O)c1C(OCC)=O
InChI:   InChI=1/C14H16ClNO7S/c1-4-23-13(19)10-7(5-9(18)21-2)11(14(20)22-3)24-12(10)16-8(17)6-15/h4-6H2,1-3H3,(H,16,17)

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)=84.3875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.801 g/mol  logS: -4.00405  SlogP: 1.60417  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0947751  Sterimol/B1: 2.67169  Sterimol/B2: 2.73024  Sterimol/B3: 4.51756
  Sterimol/B4: 10.871  Sterimol/L: 13.1202 
 
 Surface and Volume Properties
  Accessible surface: 612.309  Positive charged surface: 388.825  Negative charged surface: 223.484  Volume: 314.875
  Hydrophobic surface: 395.533  Hydrophilic surface: 216.776
 
 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.