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PUBCHEM-ZINC02858424

 MMsINC code: MMs02942604
Type: Neutral
Formula: C27H20FNO4S
SMILES:   S(=O)(=O)(Nc1cc(-c2c3c(ccc2O)cccc3)c(O)c2c1cccc2)c1ccc(F)cc1
C
InChI:   InChI=1/C27H20FNO4S/c1-16-14-18(28)11-13-25(16)34(32,33)29-23-15-22(27(31)21-9-5-4-8-20(21)23)26-19-7-3-2-6-17(19)10-12-24(26)30/h2-15,29-31H,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 473.524 g/mol  logS: -8.96041  SlogP: 6.31952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.292376  Sterimol/B1: 2.46486  Sterimol/B2: 3.8644  Sterimol/B3: 6.15389
  Sterimol/B4: 9.68084  Sterimol/L: 14.6181 
 
 Surface and Volume Properties
  Accessible surface: 653.396  Positive charged surface: 322.511  Negative charged surface: 316.695  Volume: 417.125
  Hydrophobic surface: 525.838  Hydrophilic surface: 127.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.