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


ENAMINE-ZINC03236314

 MMsINC code: MMs01322127
Type: Neutral
Formula: C23H20ClF3N2O4S
SMILES:   Clc1ccc(OC(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(ccc3)C(F)(F)F)cc2)(C)C
)cc1
InChI:   InChI=1/C23H20ClF3N2O4S/c1-22(2,33-19-10-6-16(24)7-11-19)21(30)28-17-8-12-20(13-9-17)34(31,32)29-18-5-3-4-15(14-18)23(25,26)27/h3-14,29H,1-2H3,(H,28,30)

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)=157.129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 512.936 g/mol  logS: -7.53879  SlogP: 6.2672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0759802  Sterimol/B1: 2.82441  Sterimol/B2: 3.48463  Sterimol/B3: 5.06769
  Sterimol/B4: 7.87169  Sterimol/L: 18.0402 
 
 Surface and Volume Properties
  Accessible surface: 732.672  Positive charged surface: 309.786  Negative charged surface: 422.885  Volume: 415.875
  Hydrophobic surface: 494.87  Hydrophilic surface: 237.802
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.