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PUBCHEM-ZINC05998633

 MMsINC code: MMs03482648
Type: Neutral
Formula: C8H8O4S
SMILES:   Sc1cc(cc(O)c1OC)C(O)=O
InChI:   InChI=1/C8H8O4S/c1-12-7-5(9)2-4(8(10)11)3-6(7)13/h2-3,9,13H,1H3,(H,10,11)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.214 g/mol  logS: -2.06069  SlogP: 1.3877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0455583  Sterimol/B1: 2.20227  Sterimol/B2: 3.53551  Sterimol/B3: 4.35231
  Sterimol/B4: 4.67308  Sterimol/L: 11.8763 
 
 Surface and Volume Properties
  Accessible surface: 372.637  Positive charged surface: 225.593  Negative charged surface: 147.044  Volume: 169.5
  Hydrophobic surface: 173.595  Hydrophilic surface: 199.042
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03482649
PUBCHEM-ZINC05998633