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PUBCHEM-ZINC05600721

 MMsINC code: MMs03320442
Type: Neutral
Formula: C4H8O4S2
SMILES:   S1S(=O)(=O)CC(O)C(O)C1
InChI:   InChI=1/C4H8O4S2/c5-3-1-9-10(7,8)2-4(3)6/h3-6H,1-2H2/t3-,4-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.5674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.236 g/mol  logS: -0.54927  SlogP: -1.2152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.239356  Sterimol/B1: 3.02932  Sterimol/B2: 3.08069  Sterimol/B3: 3.16959
  Sterimol/B4: 5.58761  Sterimol/L: 9.26948 
 
 Surface and Volume Properties
  Accessible surface: 309.571  Positive charged surface: 157.092  Negative charged surface: 152.479  Volume: 135.125
  Hydrophobic surface: 101.521  Hydrophilic surface: 208.05
 
 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.