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


PUBCHEM-ZINC01123074

 MMsINC code: MMs02774753
Type: Neutral
Formula: C20H16IN3O2S
SMILES:   Ic1ccc(S(=O)(=O)Nc2cc(ccc2)-c2nc3n(c2)C=CC(=C3)C)cc1
InChI:   InChI=1/C20H16IN3O2S/c1-14-9-10-24-13-19(22-20(24)11-14)15-3-2-4-17(12-15)23-27(25,26)18-7-5-16(21)6-8-18/h2-13,23H,1H3

Download   format file 
Drug Similarity  |  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)=67.853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 489.337 g/mol  logS: -5.99466  SlogP: 4.8431  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106994  Sterimol/B1: 3.8216  Sterimol/B2: 4.51743  Sterimol/B3: 6.19716
  Sterimol/B4: 7.37726  Sterimol/L: 15.9724 
 
 Surface and Volume Properties
  Accessible surface: 652.686  Positive charged surface: 289.797  Negative charged surface: 362.889  Volume: 366.125
  Hydrophobic surface: 542.98  Hydrophilic surface: 109.706
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.