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


ASINEX-ZINC01363569

 MMsINC code: MMs00247635
Type: Neutral
Formula: C19H17ClFN3O3S
SMILES:   Clc1ccc(cc1)-c1nc(on1)C1CCCN(S(=O)(=O)c2cc(F)ccc2)C1
InChI:   InChI=1/C19H17ClFN3O3S/c20-15-8-6-13(7-9-15)18-22-19(27-23-18)14-3-2-10-24(12-14)28(25,26)17-5-1-4-16(21)11-17/h1,4-9,11,14H,2-3,10,12H2/t14-/m0/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)=63.7663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.88 g/mol  logS: -6.38287  SlogP: 4.0974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0602392  Sterimol/B1: 3.23205  Sterimol/B2: 4.56491  Sterimol/B3: 4.5776
  Sterimol/B4: 6.79877  Sterimol/L: 19.9518 
 
 Surface and Volume Properties
  Accessible surface: 646.823  Positive charged surface: 306.118  Negative charged surface: 340.705  Volume: 352.125
  Hydrophobic surface: 549.32  Hydrophilic surface: 97.503
 
 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.