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ALFAAESAR-ZINC00039685

 MMsINC code: MMs00019268
Type: Neutral
Formula: C8H8O4S
SMILES:   S(=O)(=O)(CC(O)=O)c1ccccc1
InChI:   InChI=1/C8H8O4S/c9-8(10)6-13(11,12)7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.4986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.214 g/mol  logS: -1.52141  SlogP: 0.5449  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0915899  Sterimol/B1: 2.50707  Sterimol/B2: 3.61748  Sterimol/B3: 3.61792
  Sterimol/B4: 3.91979  Sterimol/L: 12.4107 
 
 Surface and Volume Properties
  Accessible surface: 366.831  Positive charged surface: 179.017  Negative charged surface: 187.814  Volume: 166
  Hydrophobic surface: 216.135  Hydrophilic surface: 150.696
 
 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


MMs00019269
ALFAAESAR-ZINC00039685