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ACROSORGANICS-ZINC05997102

 MMsINC code: MMs00018797
Type: Neutral
Formula: C4H8O3S
SMILES:   S(=O)(CC(OC)=O)C
InChI:   InChI=1/C4H8O3S/c1-7-4(5)3-8(2)6/h3H2,1-2H3/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.3851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 136.171 g/mol  logS: -0.25936  SlogP: -0.4621  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0479417  Sterimol/B1: 2.52942  Sterimol/B2: 2.61087  Sterimol/B3: 2.79298
  Sterimol/B4: 3.67514  Sterimol/L: 11.1423 
 
 Surface and Volume Properties
  Accessible surface: 309.672  Positive charged surface: 221.991  Negative charged surface: 87.6809  Volume: 118.625
  Hydrophobic surface: 234.599  Hydrophilic surface: 75.073
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.