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PUBCHEM-ZINC05113819

 MMsINC code: MMs03201941
Type: Neutral
Formula: C5H12O3S
SMILES:   S(CC(O)CO)CCO
InChI:   InChI=1/C5H12O3S/c6-1-2-9-4-5(8)3-7/h5-8H,1-4H2/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.9142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.214 g/mol  logS: 0.0252  SlogP: -0.9349  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0543626  Sterimol/B1: 2.76611  Sterimol/B2: 2.99867  Sterimol/B3: 3.20593
  Sterimol/B4: 3.2137  Sterimol/L: 13.2301 
 
 Surface and Volume Properties
  Accessible surface: 355.801  Positive charged surface: 268.472  Negative charged surface: 87.3297  Volume: 142.625
  Hydrophobic surface: 177.972  Hydrophilic surface: 177.829
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.