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


ENAMINE-ZINC03560431

 MMsINC code: MMs01508668
Type: Neutral
Formula: C21H15ClFNO5S
SMILES:   Clc1ccc(S(=O)(=O)Nc2ccccc2C(OCC(=O)c2ccc(F)cc2)=O)cc1
InChI:   InChI=1/C21H15ClFNO5S/c22-15-7-11-17(12-8-15)30(27,28)24-19-4-2-1-3-18(19)21(26)29-13-20(25)14-5-9-16(23)10-6-14/h1-12,24H,13H2

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)=87.542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.87 g/mol  logS: -6.55697  SlogP: 4.3196  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0983106  Sterimol/B1: 2.29741  Sterimol/B2: 4.79368  Sterimol/B3: 5.56254
  Sterimol/B4: 9.09911  Sterimol/L: 17.065 
 
 Surface and Volume Properties
  Accessible surface: 671.692  Positive charged surface: 293.514  Negative charged surface: 378.178  Volume: 370.25
  Hydrophobic surface: 539.926  Hydrophilic surface: 131.766
 
 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.