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


ENAMINE-ZINC03479887

 MMsINC code: MMs01465515
Type: Neutral
Formula: C21H23F3N2O3S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)NC(C)c1ccccc1)c1ccccc1C(F)(F)F
InChI:   InChI=1/C21H23F3N2O3S/c1-15(16-7-3-2-4-8-16)25-20(27)17-11-13-26(14-12-17)30(28,29)19-10-6-5-9-18(19)21(22,23)24/h2-10,15,17H,11-14H2,1H3,(H,25,27)/t15-/m1/s1

Download   format file 
Drug Similarity  |  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)=58.812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.486 g/mol  logS: -4.93153  SlogP: 4.3905  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0766541  Sterimol/B1: 2.54193  Sterimol/B2: 3.26599  Sterimol/B3: 5.63391
  Sterimol/B4: 6.58788  Sterimol/L: 18.8657 
 
 Surface and Volume Properties
  Accessible surface: 668.757  Positive charged surface: 350.208  Negative charged surface: 318.548  Volume: 381.25
  Hydrophobic surface: 500.135  Hydrophilic surface: 168.622
 
 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.