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


ASINEX-ZINC00714252

 MMsINC code: MMs00152265
Type: Ionized
Formula: C18H11F3NO4S-
SMILES:   S(C1CC(=O)N(C1=O)c1ccc(cc1)C(F)(F)F)c1ccccc1C(=O)[O-]
InChI:   InChI=1/C18H12F3NO4S/c19-18(20,21)10-5-7-11(8-6-10)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)/p-1/t14-/m1/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)=74.1069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.349 g/mol  logS: -6.00119  SlogP: 2.8046  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0963768  Sterimol/B1: 2.90393  Sterimol/B2: 3.16177  Sterimol/B3: 5.95905
  Sterimol/B4: 7.03939  Sterimol/L: 15.6522 
 
 Surface and Volume Properties
  Accessible surface: 566.685  Positive charged surface: 212.601  Negative charged surface: 354.083  Volume: 316.125
  Hydrophobic surface: 307.453  Hydrophilic surface: 259.232
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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:  
   
Parent related molecule:


MMs00152264
ASINEX-ZINC00714252