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PUBCHEM-ZINC05684237

 MMsINC code: MMs03346756
Type: Neutral
Formula: C15H10F2N2O4S
SMILES:   S(=O)(=O)(NC1=C2C=C(F)C=CC2=NC1=C(O)O)c1ccc(F)cc1
InChI:   InChI=1/C15H10F2N2O4S/c16-8-1-4-10(5-2-8)24(22,23)19-13-11-7-9(17)3-6-12(11)18-14(13)15(20)21/h1-7,19-21H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.317 g/mol  logS: -4.13342  SlogP: 2.6299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.215198  Sterimol/B1: 2.38028  Sterimol/B2: 2.50716  Sterimol/B3: 6.06553
  Sterimol/B4: 8.12512  Sterimol/L: 12.7835 
 
 Surface and Volume Properties
  Accessible surface: 492.006  Positive charged surface: 239.959  Negative charged surface: 252.048  Volume: 269.375
  Hydrophobic surface: 312.487  Hydrophilic surface: 179.519
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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
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Ions/Tautomers related molecules: no related molecules available.