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


PUBCHEM-ZINC03100549

MMsINC code: MMs02993685

Type: Neutral
Formula: C12H18FNO2S
SMILES:   S(=O)(=O)(NCCCC(C)C)c1ccc(F)cc1
InChI:   InChI=1/C12H18FNO2S/c1-10(2)4-3-9-14-17(15,16)12-7-5-11(13)6-8-12/h5-8,10,14H,3-4,9H2,1-2H3

Download   format file 
Drug Similarity  |  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)=6.90738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.345 g/mol  logS: -3.59248  SlogP: 2.5402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107054  Sterimol/B1: 2.16689  Sterimol/B2: 4.27382  Sterimol/B3: 4.74168
  Sterimol/B4: 5.65142  Sterimol/L: 14.2609 
 
 Surface and Volume Properties
  Accessible surface: 488.315  Positive charged surface: 285.602  Negative charged surface: 202.713  Volume: 242.125
  Hydrophobic surface: 364.23  Hydrophilic surface: 124.085
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.