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PUBCHEM-ZINC05138718

 MMsINC code: MMs03210716
Type: Neutral
Formula: C4H8O2S
SMILES:   SC(C(OC)=O)C
InChI:   InChI=1/C4H8O2S/c1-3(7)4(5)6-2/h3,7H,1-2H3/t3-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.3166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 120.172 g/mol  logS: -1.31438  SlogP: 0.4777  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.10044  Sterimol/B1: 2.32122  Sterimol/B2: 2.5962  Sterimol/B3: 3.1149
  Sterimol/B4: 4.88897  Sterimol/L: 9.45349 
 
 Surface and Volume Properties
  Accessible surface: 291.078  Positive charged surface: 192.944  Negative charged surface: 98.1342  Volume: 111.625
  Hydrophobic surface: 185.651  Hydrophilic surface: 105.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.