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SIAL-ZINC02165031

 MMsINC code: MMs03913976
Type: Neutral
Formula: C8H8O5S
SMILES:   S(O)(=O)(=O)c1ccc(cc1)CC(O)=O
InChI:   InChI=1/C8H8O5S/c9-8(10)5-6-1-3-7(4-2-6)14(11,12)13/h1-4H,5H2,(H,9,10)(H,11,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.2329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.213 g/mol  logS: -1.46582  SlogP: -0.00533  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0756821  Sterimol/B1: 2.42015  Sterimol/B2: 2.54081  Sterimol/B3: 3.61599
  Sterimol/B4: 4.81543  Sterimol/L: 12.833 
 
 Surface and Volume Properties
  Accessible surface: 382.044  Positive charged surface: 187.69  Negative charged surface: 194.354  Volume: 170.5
  Hydrophobic surface: 166.798  Hydrophilic surface: 215.246
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs03913977
SIAL-ZINC02165031