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


ASINEX-ZINC00029674

 MMsINC code: MMs00059890
Type: Neutral
Formula: C12H16FNO3S
SMILES:   S(=O)(=O)(N1CC(OC(C1)C)C)c1ccc(F)cc1
InChI:   InChI=1/C12H16FNO3S/c1-9-7-14(8-10(2)17-9)18(15,16)12-5-3-11(13)4-6-12/h3-6,9-10H,7-8H2,1-2H3/t9-,10+

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)=44.9069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.328 g/mol  logS: -2.53932  SlogP: 1.6236  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103145  Sterimol/B1: 2.39973  Sterimol/B2: 2.54398  Sterimol/B3: 4.60471
  Sterimol/B4: 7.22389  Sterimol/L: 13.0484 
 
 Surface and Volume Properties
  Accessible surface: 470.905  Positive charged surface: 271.861  Negative charged surface: 199.044  Volume: 238.875
  Hydrophobic surface: 364.479  Hydrophilic surface: 106.426
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.