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PUBCHEM-ZINC05888873

 MMsINC code: MMs03430613
Type: Neutral
Formula: C4H10OS2
SMILES:   SC(C(S)C)CO
InChI:   InChI=1/C4H10OS2/c1-3(6)4(7)2-5/h3-7H,2H2,1H3/t3-,4-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.6464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 138.255 g/mol  logS: -1.69213  SlogP: 0.5954  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.263644  Sterimol/B1: 2.21387  Sterimol/B2: 2.85251  Sterimol/B3: 3.25244
  Sterimol/B4: 5.51045  Sterimol/L: 8.27937 
 
 Surface and Volume Properties
  Accessible surface: 304.934  Positive charged surface: 185.757  Negative charged surface: 119.177  Volume: 126.75
  Hydrophobic surface: 152.732  Hydrophilic surface: 152.202
 
 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.