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


PUBCHEM-ZINC02970788

 MMsINC code: MMs02969532
Type: Neutral
Formula: C23H16FN3O4S
SMILES:   S=C1Nc2c(ccc(c2)C(=O)NCc2ccc(cc2)C(O)=O)C(=O)N1c1ccc(F)cc1
InChI:   InChI=1/C23H16FN3O4S/c24-16-6-8-17(9-7-16)27-21(29)18-10-5-15(11-19(18)26-23(27)32)20(28)25-12-13-1-3-14(4-2-13)22(30)31/h1-11H,12H2,(H,25,28)(H,26,32)(H,30,31)

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)=100.488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.462 g/mol  logS: -7.06914  SlogP: 4.0775  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0352108  Sterimol/B1: 2.50692  Sterimol/B2: 4.4691  Sterimol/B3: 4.86596
  Sterimol/B4: 4.99263  Sterimol/L: 21.8342 
 
 Surface and Volume Properties
  Accessible surface: 699.487  Positive charged surface: 350.798  Negative charged surface: 348.689  Volume: 387.125
  Hydrophobic surface: 444.008  Hydrophilic surface: 255.479
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs02969533
PUBCHEM-ZINC02970788