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PUBCHEM-ZINC05496914

 MMsINC code: MMs03286606
Type: Neutral
Formula: C3H6OS2
SMILES:   SCC(O)C=S
InChI:   InChI=1/C3H6OS2/c4-3(1-5)2-6/h1,3-4,6H,2H2/t3-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.3501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 122.212 g/mol  logS: -1.66229  SlogP: 0.2768  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.172843  Sterimol/B1: 2.73363  Sterimol/B2: 2.76565  Sterimol/B3: 3.30918
  Sterimol/B4: 3.66177  Sterimol/L: 9.75699 
 
 Surface and Volume Properties
  Accessible surface: 276.936  Positive charged surface: 139.801  Negative charged surface: 137.135  Volume: 105
  Hydrophobic surface: 105.402  Hydrophilic surface: 171.534
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.