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


PUBCHEM-ZINC04112788

 MMsINC code: MMs03092172
Type: Neutral
Formula: C18H21FN2O2S
SMILES:   S(=O)(=O)(\N=C(/N(CC)CC)\c1ccc(F)cc1)c1ccc(cc1)C
InChI:   InChI=1/C18H21FN2O2S/c1-4-21(5-2)18(15-8-10-16(19)11-9-15)20-24(22,23)17-12-6-14(3)7-13-17/h6-13H,4-5H2,1-3H3/b20-18+

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)=71.2057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.442 g/mol  logS: -4.99006  SlogP: 3.61142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117501  Sterimol/B1: 2.55812  Sterimol/B2: 4.29026  Sterimol/B3: 5.08294
  Sterimol/B4: 7.47375  Sterimol/L: 15.4813 
 
 Surface and Volume Properties
  Accessible surface: 588.055  Positive charged surface: 346.658  Negative charged surface: 241.397  Volume: 326
  Hydrophobic surface: 496.399  Hydrophilic surface: 91.656
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.