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NCID-ZINC01757483

 MMsINC code: MMs02365442
Type: Neutral
Formula: C13H12O4S
SMILES:   S(=O)(=O)(c1cc(cc(O)c1O)C)c1ccccc1
InChI:   InChI=1/C13H12O4S/c1-9-7-11(14)13(15)12(8-9)18(16,17)10-5-3-2-4-6-10/h2-8,14-15H,1H3

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Potential Energy
Epot(MMFF94)=60.084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.301 g/mol  logS: -3.09945  SlogP: 2.23902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129245  Sterimol/B1: 2.35535  Sterimol/B2: 2.84596  Sterimol/B3: 4.8111
  Sterimol/B4: 6.39174  Sterimol/L: 12.9782 
 
 Surface and Volume Properties
  Accessible surface: 454.695  Positive charged surface: 239.742  Negative charged surface: 214.953  Volume: 232.75
  Hydrophobic surface: 323.846  Hydrophilic surface: 130.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.