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


PUBCHEM-ZINC03173104

 MMsINC code: MMs03005043
Type: Neutral
Formula: C19H14F2N4O6S
SMILES:   S(=O)(=O)(NC(=O)Nc1nc(Oc2ccc(F)cc2)cc(F)n1)c1ccccc1C(OC)=O
InChI:   InChI=1/C19H14F2N4O6S/c1-30-17(26)13-4-2-3-5-14(13)32(28,29)25-19(27)24-18-22-15(21)10-16(23-18)31-12-8-6-11(20)7-9-12/h2-10H,1H3,(H2,22,23,24,25,27)

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)=-5.05806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.405 g/mol  logS: -6.35666  SlogP: 2.8441  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115655  Sterimol/B1: 2.28864  Sterimol/B2: 4.44651  Sterimol/B3: 4.64901
  Sterimol/B4: 10.5874  Sterimol/L: 15.3458 
 
 Surface and Volume Properties
  Accessible surface: 681.324  Positive charged surface: 373.934  Negative charged surface: 307.391  Volume: 367
  Hydrophobic surface: 514.518  Hydrophilic surface: 166.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.