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


CHEMSTAR-ZINC03164632

 MMsINC code: MMs01085230
Type: Neutral
Formula: C7H8FNO2S
SMILES:   S(=O)(=O)(N)c1cc(ccc1F)C
InChI:   InChI=1/C7H8FNO2S/c1-5-2-3-6(8)7(4-5)12(9,10)11/h2-4H,1H3,(H2,9,10,11)

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)=-8.10219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.21 g/mol  logS: -2.38039  SlogP: 0.78152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0833569  Sterimol/B1: 2.85099  Sterimol/B2: 2.92525  Sterimol/B3: 3.5515
  Sterimol/B4: 5.57618  Sterimol/L: 10.7041 
 
 Surface and Volume Properties
  Accessible surface: 350.167  Positive charged surface: 171.777  Negative charged surface: 178.39  Volume: 153.5
  Hydrophobic surface: 219.721  Hydrophilic surface: 130.446
 
 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


MMs01085231
CHEMSTAR-ZINC03164632