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


ASINEX-ZINC00780804

 MMsINC code: MMs00160579
Type: Neutral
Formula: C21H25FN2O4S
SMILES:   S(=O)(=O)(N(Cc1ccc(F)cc1)CC(=O)NCC1OCCC1)c1ccc(cc1)C
InChI:   InChI=1/C21H25FN2O4S/c1-16-4-10-20(11-5-16)29(26,27)24(14-17-6-8-18(22)9-7-17)15-21(25)23-13-19-3-2-12-28-19/h4-11,19H,2-3,12-15H2,1H3,(H,23,25)/t19-/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)=68.4784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.505 g/mol  logS: -4.70283  SlogP: 2.88662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0732718  Sterimol/B1: 2.34681  Sterimol/B2: 2.90441  Sterimol/B3: 5.00496
  Sterimol/B4: 11.9519  Sterimol/L: 17.0032 
 
 Surface and Volume Properties
  Accessible surface: 687.52  Positive charged surface: 430.027  Negative charged surface: 257.493  Volume: 387
  Hydrophobic surface: 594.589  Hydrophilic surface: 92.931
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.