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


ASINEX-ZINC00780841

 MMsINC code: MMs00160609
Type: Neutral
Formula: C18H12F3NO4S2
SMILES:   S(C1CC(=O)N(C1=O)c1ccc(SC(F)(F)F)cc1)c1ccccc1C(O)=O
InChI:   InChI=1/C18H12F3NO4S2/c19-18(20,21)28-11-7-5-10(6-8-11)22-15(23)9-14(16(22)24)27-13-4-2-1-3-12(13)17(25)26/h1-8,14H,9H2,(H,25,26)/t14-/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)=117.339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.423 g/mol  logS: -6.84454  SlogP: 4.8408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0987479  Sterimol/B1: 2.42235  Sterimol/B2: 2.89159  Sterimol/B3: 5.25326
  Sterimol/B4: 7.49963  Sterimol/L: 17.719 
 
 Surface and Volume Properties
  Accessible surface: 607.797  Positive charged surface: 254.724  Negative charged surface: 353.073  Volume: 334.625
  Hydrophobic surface: 303.205  Hydrophilic surface: 304.592
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00160610
ASINEX-ZINC00780841