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


CHEMDIV-ZINC03022287

 MMsINC code: MMs00903140
Type: Neutral
Formula: C22H20ClFN4O3S
SMILES:   Clc1cc(NC(=O)c2cc(S(=O)(=O)N3CCN(CC3)c3ncccc3)c(F)cc2)ccc1
InChI:   InChI=1/C22H20ClFN4O3S/c23-17-4-3-5-18(15-17)26-22(29)16-7-8-19(24)20(14-16)32(30,31)28-12-10-27(11-13-28)21-6-1-2-9-25-21/h1-9,14-15H,10-13H2,(H,26,29)

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)=130.688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.944 g/mol  logS: -5.22141  SlogP: 3.6373  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0252492  Sterimol/B1: 2.28211  Sterimol/B2: 4.00901  Sterimol/B3: 5.08947
  Sterimol/B4: 7.43341  Sterimol/L: 22.1357 
 
 Surface and Volume Properties
  Accessible surface: 712.142  Positive charged surface: 390.564  Negative charged surface: 321.579  Volume: 404.75
  Hydrophobic surface: 598.964  Hydrophilic surface: 113.178
 
 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.