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ACROSORGANICS-ZINC00334136

 MMsINC code: MMs00006743
Type: Neutral
Formula: C6H6O2S
SMILES:   s1cc(cc1)CC(O)=O
InChI:   InChI=1/C6H6O2S/c7-6(8)3-5-1-2-9-4-5/h1-2,4H,3H2,(H,7,8)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.4658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.178 g/mol  logS: -1.0695  SlogP: 1.37517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14136  Sterimol/B1: 2.48708  Sterimol/B2: 2.79967  Sterimol/B3: 3.42381
  Sterimol/B4: 4.67957  Sterimol/L: 9.87564 
 
 Surface and Volume Properties
  Accessible surface: 306.118  Positive charged surface: 147.68  Negative charged surface: 158.438  Volume: 125.25
  Hydrophobic surface: 210.213  Hydrophilic surface: 95.905
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00006744
ACROSORGANICS-ZINC00334136