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


ASINEX-ZINC00833177

 MMsINC code: MMs00186087
Type: Neutral
Formula: C21H17FN2O4S
SMILES:   S\1C=2N(C(C(C(OCC)=O)=C(N=2)C)c2ccccc2F)C(=O)/C/1=C\c1occc1
InChI:   InChI=1/C21H17FN2O4S/c1-3-27-20(26)17-12(2)23-21-24(18(17)14-8-4-5-9-15(14)22)19(25)16(29-21)11-13-7-6-10-28-13/h4-11,18H,3H2,1-2H3/b16-11-/t18-/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)=46.3897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.441 g/mol  logS: -6.36643  SlogP: 4.3785  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0633448  Sterimol/B1: 3.04379  Sterimol/B2: 4.7681  Sterimol/B3: 5.54066
  Sterimol/B4: 6.20808  Sterimol/L: 18.7918 
 
 Surface and Volume Properties
  Accessible surface: 639.21  Positive charged surface: 339.707  Negative charged surface: 299.504  Volume: 361.375
  Hydrophobic surface: 509.218  Hydrophilic surface: 129.992
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.