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PUBCHEM-ZINC04528656

 MMsINC code: MMs03128785
Type: Neutral
Formula: C4H8O2S2
SMILES:   S1SCC(O)C(O)C1
InChI:   InChI=1/C4H8O2S2/c5-3-1-7-8-2-4(3)6/h3-6H,1-2H2/t3-,4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.6392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.238 g/mol  logS: -1.42998  SlogP: 0.1032  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.361577  Sterimol/B1: 2.55561  Sterimol/B2: 3.4286  Sterimol/B3: 3.81971
  Sterimol/B4: 4.35479  Sterimol/L: 8.04048 
 
 Surface and Volume Properties
  Accessible surface: 292.669  Positive charged surface: 172.83  Negative charged surface: 119.839  Volume: 124.625
  Hydrophobic surface: 114.615  Hydrophilic surface: 178.054
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.