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


ENAMINE-ZINC03559605

 MMsINC code: MMs01508232
Type: Neutral
Formula: C23H21FN2O4S
SMILES:   S(=O)(=O)(N1CCOCC1)c1cc(C(=O)Nc2ccc(cc2)-c2ccccc2)c(F)cc1
InChI:   InChI=1/C23H21FN2O4S/c24-22-11-10-20(31(28,29)26-12-14-30-15-13-26)16-21(22)23(27)25-19-8-6-18(7-9-19)17-4-2-1-3-5-17/h1-11,16H,12-15H2,(H,25,27)

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)=116.997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.495 g/mol  logS: -6.28127  SlogP: 3.7659  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0428633  Sterimol/B1: 3.19859  Sterimol/B2: 4.42802  Sterimol/B3: 4.44758
  Sterimol/B4: 7.01372  Sterimol/L: 20.8254 
 
 Surface and Volume Properties
  Accessible surface: 685.145  Positive charged surface: 381.373  Negative charged surface: 293.514  Volume: 389.625
  Hydrophobic surface: 584.576  Hydrophilic surface: 100.569
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.