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


CHEMBRIDGE-ZINC04556225

 MMsINC code: MMs00771663
Type: Neutral
Formula: C21H16FNO3S
SMILES:   s1cccc1C(=O)CC1(O)c2c(N(Cc3cc(F)ccc3)C1=O)cccc2
InChI:   InChI=1/C21H16FNO3S/c22-15-6-3-5-14(11-15)13-23-17-8-2-1-7-16(17)21(26,20(23)25)12-18(24)19-9-4-10-27-19/h1-11,26H,12-13H2/t21-/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)=85.8634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.427 g/mol  logS: -5.25156  SlogP: 4.4725  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18369  Sterimol/B1: 2.36399  Sterimol/B2: 2.90553  Sterimol/B3: 5.31668
  Sterimol/B4: 9.9254  Sterimol/L: 13.8734 
 
 Surface and Volume Properties
  Accessible surface: 595.919  Positive charged surface: 285.938  Negative charged surface: 309.981  Volume: 340.25
  Hydrophobic surface: 518.583  Hydrophilic surface: 77.336
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.