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NCID-ZINC01714920

 MMsINC code: MMs02340951
Type: Neutral
Formula: C8H8O3S
SMILES:   S(CC(O)=O)c1ccc(O)cc1
InChI:   InChI=1/C8H8O3S/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4,9H,5H2,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.0284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.215 g/mol  logS: -2.04017  SlogP: 1.5689  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0122837  Sterimol/B1: 2.32144  Sterimol/B2: 2.4273  Sterimol/B3: 3.0611
  Sterimol/B4: 4.7869  Sterimol/L: 12.9161 
 
 Surface and Volume Properties
  Accessible surface: 364.024  Positive charged surface: 195.687  Negative charged surface: 168.337  Volume: 161.75
  Hydrophobic surface: 178.735  Hydrophilic surface: 185.289
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02340952
NCID-ZINC01714920