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PUBCHEM-ZINC05157055

 MMsINC code: MMs03213500
Type: Neutral
Formula: C3H6O4S
SMILES:   S1(OC(CO1)CO)=O
InChI:   InChI=1/C3H6O4S/c4-1-3-2-6-8(5)7-3/h3-4H,1-2H2/t3-,8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.2469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 138.143 g/mol  logS: -0.30661  SlogP: -1.0272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143048  Sterimol/B1: 2.24016  Sterimol/B2: 2.80604  Sterimol/B3: 2.86611
  Sterimol/B4: 4.5601  Sterimol/L: 9.00001 
 
 Surface and Volume Properties
  Accessible surface: 272.432  Positive charged surface: 184.958  Negative charged surface: 87.4747  Volume: 102
  Hydrophobic surface: 115.922  Hydrophilic surface: 156.51
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.