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


ASINEX-ZINC00029200

 MMsINC code: MMs00059689
Type: Neutral
Formula: C12H16FNO2S
SMILES:   S(=O)(=O)(N1CCCCC1C)c1ccc(F)cc1
InChI:   InChI=1/C12H16FNO2S/c1-10-4-2-3-9-14(10)17(15,16)12-7-5-11(13)6-8-12/h5-8,10H,2-4,9H2,1H3/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)=58.8462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.329 g/mol  logS: -2.67478  SlogP: 2.3888  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114882  Sterimol/B1: 2.37492  Sterimol/B2: 3.59785  Sterimol/B3: 3.69789
  Sterimol/B4: 6.03639  Sterimol/L: 13.0401 
 
 Surface and Volume Properties
  Accessible surface: 437.379  Positive charged surface: 253.406  Negative charged surface: 183.973  Volume: 229
  Hydrophobic surface: 376.026  Hydrophilic surface: 61.353
 
 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.