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


COMGENEX-ZINC04796018

 MMsINC code: MMs01161702
Type: Neutral
Formula: C19H22FNO4S
SMILES:   S(Oc1ccc(cc1)CN(C(C)C)C(=O)CC)(=O)(=O)c1ccc(F)cc1
InChI:   InChI=1/C19H22FNO4S/c1-4-19(22)21(14(2)3)13-15-5-9-17(10-6-15)25-26(23,24)18-11-7-16(20)8-12-18/h5-12,14H,4,13H2,1-3H3

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)=86.0548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.452 g/mol  logS: -4.68088  SlogP: 4.0068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0707505  Sterimol/B1: 2.97387  Sterimol/B2: 3.19939  Sterimol/B3: 4.11595
  Sterimol/B4: 7.1136  Sterimol/L: 16.4212 
 
 Surface and Volume Properties
  Accessible surface: 601.412  Positive charged surface: 335.159  Negative charged surface: 266.253  Volume: 343.625
  Hydrophobic surface: 448.12  Hydrophilic surface: 153.292
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.