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


IFLAB-ZINC02713161

 MMsINC code: MMs01999819
Type: Neutral
Formula: C25H20ClF2N3O2S
SMILES:   Clc1ccc(S(=O)(=O)c2cnc3c(cc(F)cc3)c2N2CCN(CC2)c2ccccc2F)cc1
InChI:   InChI=1/C25H20ClF2N3O2S/c26-17-5-8-19(9-6-17)34(32,33)24-16-29-22-10-7-18(27)15-20(22)25(24)31-13-11-30(12-14-31)23-4-2-1-3-21(23)28/h1-10,15-16H,11-14H2

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)=262.424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 499.969 g/mol  logS: -7.06022  SlogP: 5.3258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13829  Sterimol/B1: 3.89778  Sterimol/B2: 5.49241  Sterimol/B3: 6.51269
  Sterimol/B4: 6.82726  Sterimol/L: 15.9737 
 
 Surface and Volume Properties
  Accessible surface: 666.626  Positive charged surface: 316.75  Negative charged surface: 346.542  Volume: 421
  Hydrophobic surface: 579.758  Hydrophilic surface: 86.868
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.