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PUBCHEM-ZINC05850768

 MMsINC code: MMs03416617
Type: Neutral
Formula: C4H8O3S2
SMILES:   S1S(=O)CC(O)C(O)C1
InChI:   InChI=1/C4H8O3S2/c5-3-1-8-9(7)2-4(3)6/h3-6H,1-2H2/t3-,4+,9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.7844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.237 g/mol  logS: -0.69875  SlogP: -0.8813  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.307545  Sterimol/B1: 2.77055  Sterimol/B2: 3.32181  Sterimol/B3: 3.49017
  Sterimol/B4: 4.60547  Sterimol/L: 8.98701 
 
 Surface and Volume Properties
  Accessible surface: 300.445  Positive charged surface: 190.595  Negative charged surface: 109.85  Volume: 128.5
  Hydrophobic surface: 113.007  Hydrophilic surface: 187.438
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.