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


IBS-ZINC02264304

 MMsINC code: MMs01818450
Type: Neutral
Formula: C23H26ClF3N2O4S
SMILES:   Clc1ccc(S(=O)(=O)NC2(C3=C(N(C2=O)C2CCCCC2)CC(CC3=O)(C)C)C(F)
(F)F)cc1
InChI:   InChI=1/C23H26ClF3N2O4S/c1-21(2)12-17-19(18(30)13-21)22(23(25,26)27,20(31)29(17)15-6-4-3-5-7-15)28-34(32,33)16-10-8-14(24)9-11-16/h8-11,15,28H,3-7,12-13H2,1-2H3/t22-/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)=105.746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 518.984 g/mol  logS: -6.7839  SlogP: 5.1574  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.154185  Sterimol/B1: 3.42036  Sterimol/B2: 3.43118  Sterimol/B3: 5.41238
  Sterimol/B4: 9.51907  Sterimol/L: 16.3943 
 
 Surface and Volume Properties
  Accessible surface: 664.44  Positive charged surface: 360.502  Negative charged surface: 303.937  Volume: 424.375
  Hydrophobic surface: 495.768  Hydrophilic surface: 168.672
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.