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PUBCHEM-ZINC06001351

 MMsINC code: MMs03484065
Type: Neutral
Formula: C5H12O3S
SMILES:   S(=O)(=O)(CC(O)C)CC
InChI:   InChI=1/C5H12O3S/c1-3-9(7,8)4-5(2)6/h5-6H,3-4H2,1-2H3/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.88354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.214 g/mol  logS: -0.15359  SlogP: -0.1981  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102575  Sterimol/B1: 2.88298  Sterimol/B2: 3.10411  Sterimol/B3: 3.47303
  Sterimol/B4: 3.5933  Sterimol/L: 11.3107 
 
 Surface and Volume Properties
  Accessible surface: 332.568  Positive charged surface: 207.798  Negative charged surface: 124.77  Volume: 138.875
  Hydrophobic surface: 191.751  Hydrophilic surface: 140.817
 
 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.