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PUBCHEM-ZINC03649845

 MMsINC code: MMs03033623
Type: Neutral
Formula: C5H8O3S
SMILES:   S1(=O)(=O)CCC(=O)C1C
InChI:   InChI=1/C5H8O3S/c1-4-5(6)2-3-9(4,7)8/h4H,2-3H2,1H3/t4-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=0.855489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.182 g/mol  logS: -0.39103  SlogP: -0.2375  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.306143  Sterimol/B1: 2.73259  Sterimol/B2: 3.90554  Sterimol/B3: 4.09859
  Sterimol/B4: 4.24214  Sterimol/L: 8.05019 
 
 Surface and Volume Properties
  Accessible surface: 291.007  Positive charged surface: 152.725  Negative charged surface: 138.282  Volume: 123
  Hydrophobic surface: 160.599  Hydrophilic surface: 130.408
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.