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


CHEMBLOCK-ZINC01432308

 MMsINC code: MMs00524373
Type: Neutral
Formula: C13H12FNO4S2
SMILES:   s1cccc1S(=O)(=O)NC(Cc1ccc(F)cc1)C(O)=O
InChI:   InChI=1/C13H12FNO4S2/c14-10-5-3-9(4-6-10)8-11(13(16)17)15-21(18,19)12-2-1-7-20-12/h1-7,11,15H,8H2,(H,16,17)/t11-/m1/s1

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)=37.7867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.372 g/mol  logS: -3.30806  SlogP: 1.86137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.305362  Sterimol/B1: 2.81788  Sterimol/B2: 3.60458  Sterimol/B3: 4.38111
  Sterimol/B4: 6.09612  Sterimol/L: 11.7559 
 
 Surface and Volume Properties
  Accessible surface: 467.161  Positive charged surface: 214.501  Negative charged surface: 252.659  Volume: 264.75
  Hydrophobic surface: 309.872  Hydrophilic surface: 157.289
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00524374
CHEMBLOCK-ZINC01432308