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PUBCHEM-ZINC05828920

 MMsINC code: MMs03404271
Type: Neutral
Formula: C4H10OS2
SMILES:   SC(CCS)CO
InChI:   InChI=1/C4H10OS2/c5-3-4(7)1-2-6/h4-7H,1-3H2/t4-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.3811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 138.255 g/mol  logS: -1.56669  SlogP: 0.597  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.17945  Sterimol/B1: 2.56014  Sterimol/B2: 2.80648  Sterimol/B3: 3.39241
  Sterimol/B4: 4.65673  Sterimol/L: 9.9552 
 
 Surface and Volume Properties
  Accessible surface: 314.111  Positive charged surface: 199.454  Negative charged surface: 114.657  Volume: 128.875
  Hydrophobic surface: 169.62  Hydrophilic surface: 144.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.