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


ENAMINE-ZINC03273444

 MMsINC code: MMs01343983
Type: Neutral
Formula: C23H19BrFNO4S
SMILES:   Brc1ccc(cc1)COC(=O)C1N(S(=O)(=O)c2ccccc2F)Cc2c(C1)cccc2
InChI:   InChI=1/C23H19BrFNO4S/c24-19-11-9-16(10-12-19)15-30-23(27)21-13-17-5-1-2-6-18(17)14-26(21)31(28,29)22-8-4-3-7-20(22)25/h1-12,21H,13-15H2/t21-/m0/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)=99.396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 504.376 g/mol  logS: -6.81165  SlogP: 4.97997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12366  Sterimol/B1: 2.19257  Sterimol/B2: 3.97161  Sterimol/B3: 4.45364
  Sterimol/B4: 9.49067  Sterimol/L: 18.0845 
 
 Surface and Volume Properties
  Accessible surface: 698.389  Positive charged surface: 335.022  Negative charged surface: 363.367  Volume: 406.75
  Hydrophobic surface: 632.464  Hydrophilic surface: 65.925
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.