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PUBCHEM-ZINC06020906

 MMsINC code: MMs03496078
Type: Neutral
Formula: C4H10O3S
SMILES:   S(=O)(=O)(CC(O)C)C
InChI:   InChI=1/C4H10O3S/c1-4(5)3-8(2,6)7/h4-5H,3H2,1-2H3/t4-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.61054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 138.187 g/mol  logS: 0.17362  SlogP: -0.5882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124866  Sterimol/B1: 2.34275  Sterimol/B2: 2.70068  Sterimol/B3: 3.49679
  Sterimol/B4: 4.29302  Sterimol/L: 10.1264 
 
 Surface and Volume Properties
  Accessible surface: 307.369  Positive charged surface: 185.079  Negative charged surface: 122.289  Volume: 120.875
  Hydrophobic surface: 179.412  Hydrophilic surface: 127.957
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.