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PUBCHEM-ZINC05298876

 MMsINC code: MMs03235464
Type: Neutral
Formula: C4H10S2
SMILES:   SC(CC)CS
InChI:   InChI=1/C4H10S2/c1-2-4(6)3-5/h4-6H,2-3H2,1H3/t4-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.9155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 122.256 g/mol  logS: -2.09644  SlogP: 1.6246  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.160562  Sterimol/B1: 2.79715  Sterimol/B2: 2.9122  Sterimol/B3: 3.13714
  Sterimol/B4: 4.15759  Sterimol/L: 9.88536 
 
 Surface and Volume Properties
  Accessible surface: 297.157  Positive charged surface: 180.048  Negative charged surface: 117.11  Volume: 122.125
  Hydrophobic surface: 185.397  Hydrophilic surface: 111.76
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.