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


ENAMINE-ZINC03223824

 MMsINC code: MMs01314963
Type: Neutral
Formula: C12H10BrFN2O2S
SMILES:   Brc1ccc(NS(=O)(=O)c2cc(F)c(N)cc2)cc1
InChI:   InChI=1/C12H10BrFN2O2S/c13-8-1-3-9(4-2-8)16-19(17,18)10-5-6-12(15)11(14)7-10/h1-7,16H,15H2

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)=45.5308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.192 g/mol  logS: -4.15297  SlogP: 2.9712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.214449  Sterimol/B1: 2.42331  Sterimol/B2: 5.24043  Sterimol/B3: 5.35053
  Sterimol/B4: 5.52331  Sterimol/L: 12.5581 
 
 Surface and Volume Properties
  Accessible surface: 484.598  Positive charged surface: 208.041  Negative charged surface: 276.557  Volume: 252.125
  Hydrophobic surface: 343.914  Hydrophilic surface: 140.684
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.