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


ENAMINE-ZINC03306717

 MMsINC code: MMs01361554
Type: Neutral
Formula: C13H17F2NO2S
SMILES:   S(=O)(=O)(N1CCCCC1CC)c1cc(F)c(F)cc1
InChI:   InChI=1/C13H17F2NO2S/c1-2-10-5-3-4-8-16(10)19(17,18)11-6-7-12(14)13(15)9-11/h6-7,9-10H,2-5,8H2,1H3/t10-/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)=55.4511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.346 g/mol  logS: -3.17153  SlogP: 2.918  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123212  Sterimol/B1: 2.33762  Sterimol/B2: 3.00097  Sterimol/B3: 4.29419
  Sterimol/B4: 7.34563  Sterimol/L: 13.0092 
 
 Surface and Volume Properties
  Accessible surface: 459.652  Positive charged surface: 261.703  Negative charged surface: 197.949  Volume: 249.5
  Hydrophobic surface: 391.43  Hydrophilic surface: 68.222
 
 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.