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ASINEX-ZINC01083910

 MMsINC code: MMs00228605
Type: Neutral
Formula: C4H8O4S
SMILES:   S1(=O)(=O)CC(O)C(O)C1
InChI:   InChI=1/C4H8O4S/c5-3-1-9(7,8)2-4(3)6/h3-6H,1-2H2/t3-,4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.4251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.17 g/mol  logS: 0.55453  SlogP: -1.8634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.341299  Sterimol/B1: 2.98736  Sterimol/B2: 3.09536  Sterimol/B3: 3.55088
  Sterimol/B4: 4.1971  Sterimol/L: 7.96902 
 
 Surface and Volume Properties
  Accessible surface: 290.826  Positive charged surface: 170.199  Negative charged surface: 120.627  Volume: 114.625
  Hydrophobic surface: 120.862  Hydrophilic surface: 169.964
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.