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PUBCHEM-ZINC03122869

 MMsINC code: MMs02996998
Type: Neutral
Formula: C20H16O4S
SMILES:   S(Oc1cc(Oc2ccccc2)ccc1)(=O)(=O)\C=C\c1ccccc1
InChI:   InChI=1/C20H16O4S/c21-25(22,15-14-17-8-3-1-4-9-17)24-20-13-7-12-19(16-20)23-18-10-5-2-6-11-18/h1-16H/b15-14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.77 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.41 g/mol  logS: -5.48153  SlogP: 4.8584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0477902  Sterimol/B1: 2.51003  Sterimol/B2: 3.56205  Sterimol/B3: 3.81268
  Sterimol/B4: 8.84226  Sterimol/L: 16.6856 
 
 Surface and Volume Properties
  Accessible surface: 600.057  Positive charged surface: 291.572  Negative charged surface: 308.485  Volume: 324
  Hydrophobic surface: 524.115  Hydrophilic surface: 75.942
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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
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Ions/Tautomers related molecules: no related molecules available.