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


ASINEX-ZINC01359611

 MMsINC code: MMs00245721
Type: Neutral
Formula: C20H19ClFN3O3S
SMILES:   Clc1cccc(S(=O)(=O)N2CC(CCC2)c2onc(n2)-c2ccc(F)cc2)c1C
InChI:   InChI=1/C20H19ClFN3O3S/c1-13-17(21)5-2-6-18(13)29(26,27)25-11-3-4-15(12-25)20-23-19(24-28-20)14-7-9-16(22)10-8-14/h2,5-10,15H,3-4,11-12H2,1H3/t15-/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)=97.7138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.907 g/mol  logS: -6.54334  SlogP: 4.40582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0884471  Sterimol/B1: 3.70872  Sterimol/B2: 4.7627  Sterimol/B3: 5.73454
  Sterimol/B4: 6.00826  Sterimol/L: 16.8153 
 
 Surface and Volume Properties
  Accessible surface: 636.151  Positive charged surface: 306.385  Negative charged surface: 329.766  Volume: 365.375
  Hydrophobic surface: 534.643  Hydrophilic surface: 101.508
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.