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


ENAMINE-ZINC02634454

 MMsINC code: MMs01264583
Type: Neutral
Formula: C15H13ClFNO4S
SMILES:   Clc1ccc(S(=O)(=O)NC(CC(O)=O)c2ccc(F)cc2)cc1
InChI:   InChI=1/C15H13ClFNO4S/c16-11-3-7-13(8-4-11)23(21,22)18-14(9-15(19)20)10-1-5-12(17)6-2-10/h1-8,14,18H,9H2,(H,19,20)/t14-/m1/s1

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)=17.4836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.789 g/mol  logS: -3.89779  SlogP: 3.0689  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186164  Sterimol/B1: 2.45459  Sterimol/B2: 2.88601  Sterimol/B3: 6.05042
  Sterimol/B4: 6.26999  Sterimol/L: 15.4549 
 
 Surface and Volume Properties
  Accessible surface: 529.925  Positive charged surface: 237.72  Negative charged surface: 292.205  Volume: 290.125
  Hydrophobic surface: 390.593  Hydrophilic surface: 139.332
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01264584
ENAMINE-ZINC02634454