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


ASINEX-ZINC04824973

 MMsINC code: MMs00374974
Type: Neutral
Formula: C18H12FNO3S
SMILES:   s1cc(-c2ccccc2)c(C(O)=O)c1NC(=O)c1ccc(F)cc1
InChI:   InChI=1/C18H12FNO3S/c19-13-8-6-12(7-9-13)16(21)20-17-15(18(22)23)14(10-24-17)11-4-2-1-3-5-11/h1-10H,(H,20,21)(H,22,23)

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)=80.7065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.362 g/mol  logS: -6.01064  SlogP: 4.5047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0252193  Sterimol/B1: 3.05093  Sterimol/B2: 3.16161  Sterimol/B3: 3.61636
  Sterimol/B4: 5.20166  Sterimol/L: 17.7835 
 
 Surface and Volume Properties
  Accessible surface: 556.104  Positive charged surface: 250.813  Negative charged surface: 305.292  Volume: 297.5
  Hydrophobic surface: 446.102  Hydrophilic surface: 110.002
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00374975
ASINEX-ZINC04824973