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PUBCHEM-ZINC05138747

 MMsINC code: MMs03210750
Type: Neutral
Formula: C3H8OS2
SMILES:   SC(C(S)O)C
InChI:   InChI=1/C3H8OS2/c1-2(5)3(4)6/h2-6H,1H3/t2-,3-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.0011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 124.228 g/mol  logS: -1.57286  SlogP: 0.5529  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.178489  Sterimol/B1: 2.25288  Sterimol/B2: 2.72237  Sterimol/B3: 2.96006
  Sterimol/B4: 4.81986  Sterimol/L: 8.33535 
 
 Surface and Volume Properties
  Accessible surface: 282.472  Positive charged surface: 150.572  Negative charged surface: 131.901  Volume: 109.25
  Hydrophobic surface: 124.946  Hydrophilic surface: 157.526
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.