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PUBCHEM-ZINC05888899

 MMsINC code: MMs03430630
Type: Neutral
Formula: C4H10OS2
SMILES:   SC(C(O)C)CS
InChI:   InChI=1/C4H10OS2/c1-3(5)4(7)2-6/h3-7H,2H2,1H3/t3-,4-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.912 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: 0.227129  Sterimol/B1: 2.53499  Sterimol/B2: 3.35947  Sterimol/B3: 3.62306
  Sterimol/B4: 3.6492  Sterimol/L: 9.90939 
 
 Surface and Volume Properties
  Accessible surface: 307.786  Positive charged surface: 188.774  Negative charged surface: 119.012  Volume: 127.75
  Hydrophobic surface: 160.173  Hydrophilic surface: 147.613
 
 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.