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PUBCHEM-ZINC04088434

 MMsINC code: MMs03089220
Type: Neutral
Formula: C6H6O3S
SMILES:   s1cc(cc1)C(O)C(O)=O
InChI:   InChI=1/C6H6O3S/c7-5(6(8)9)4-1-2-10-3-4/h1-3,5,7H,(H,8,9)/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.9838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.177 g/mol  logS: -0.80549  SlogP: 0.9616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.210493  Sterimol/B1: 2.70442  Sterimol/B2: 2.86128  Sterimol/B3: 3.74956
  Sterimol/B4: 4.19109  Sterimol/L: 9.53595 
 
 Surface and Volume Properties
  Accessible surface: 313.132  Positive charged surface: 135.041  Negative charged surface: 178.092  Volume: 131.875
  Hydrophobic surface: 179.907  Hydrophilic surface: 133.225
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03089221
PUBCHEM-ZINC04088434