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


NIH-ZINC00029470

 MMsINC code: MMs02520103
Type: Neutral
Formula: C12H14FNO2S
SMILES:   S(=O)(=O)(N(CC=C)CC=C)c1ccc(F)cc1
InChI:   InChI=1/C12H14FNO2S/c1-3-9-14(10-4-2)17(15,16)12-7-5-11(13)6-8-12/h3-8H,1-2,9-10H2

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)=15.6682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.313 g/mol  logS: -2.58588  SlogP: 2.1884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136864  Sterimol/B1: 2.097  Sterimol/B2: 2.83398  Sterimol/B3: 4.78094
  Sterimol/B4: 7.72481  Sterimol/L: 12.9779 
 
 Surface and Volume Properties
  Accessible surface: 442.781  Positive charged surface: 231.153  Negative charged surface: 211.628  Volume: 235.5
  Hydrophobic surface: 303.444  Hydrophilic surface: 139.337
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.