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


PUBCHEM-ZINC03173106

 MMsINC code: MMs03005044
Type: Neutral
Formula: C20H16ClFN4O4S
SMILES:   Clc1ccccc1S(=O)(=O)NC(=O)Nc1nc(Oc2ccccc2CC=C)cc(F)n1
InChI:   InChI=1/C20H16ClFN4O4S/c1-2-7-13-8-3-5-10-15(13)30-18-12-17(22)23-19(24-18)25-20(27)26-31(28,29)16-11-6-4-9-14(16)21/h2-6,8-12H,1,7H2,(H2,23,24,25,26,27)

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)=-17.018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.889 g/mol  logS: -7.5724  SlogP: 4.30027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104987  Sterimol/B1: 3.21818  Sterimol/B2: 3.3486  Sterimol/B3: 5.95475
  Sterimol/B4: 7.14036  Sterimol/L: 17.741 
 
 Surface and Volume Properties
  Accessible surface: 696.745  Positive charged surface: 340.12  Negative charged surface: 356.625  Volume: 380.625
  Hydrophobic surface: 497.781  Hydrophilic surface: 198.964
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.