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


IFLAB-ZINC04853916

 MMsINC code: MMs02066466
Type: Neutral
Formula: C17H15FN2O2S2
SMILES:   s1cccc1S(=O)(=O)N1CCn2c(ccc2)C1c1ccc(F)cc1
InChI:   InChI=1/C17H15FN2O2S2/c18-14-7-5-13(6-8-14)17-15-3-1-9-19(15)10-11-20(17)24(21,22)16-4-2-12-23-16/h1-9,12,17H,10-11H2/t17-/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)=79.1832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.449 g/mol  logS: -3.73322  SlogP: 3.8445  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153194  Sterimol/B1: 2.31104  Sterimol/B2: 5.22579  Sterimol/B3: 5.55385
  Sterimol/B4: 5.82995  Sterimol/L: 13.5218 
 
 Surface and Volume Properties
  Accessible surface: 521.421  Positive charged surface: 262.572  Negative charged surface: 258.849  Volume: 306.25
  Hydrophobic surface: 463.405  Hydrophilic surface: 58.016
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.