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ALFAAESAR-ZINC00105318

 MMsINC code: MMs00019621
Type: Neutral
Formula: C6H6O3S
SMILES:   s1ccc(O)c1C(OC)=O
InChI:   InChI=1/C6H6O3S/c1-9-6(8)5-4(7)2-3-10-5/h2-3,7H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.6526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.177 g/mol  logS: -1.21133  SlogP: 1.2403  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0203837  Sterimol/B1: 2.31454  Sterimol/B2: 2.42627  Sterimol/B3: 3.71422
  Sterimol/B4: 4.10196  Sterimol/L: 10.5447 
 
 Surface and Volume Properties
  Accessible surface: 322.908  Positive charged surface: 187.799  Negative charged surface: 135.109  Volume: 132.75
  Hydrophobic surface: 238.362  Hydrophilic surface: 84.546
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.