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PUBCHEM-ZINC05887826

 MMsINC code: MMs03429977
Type: Neutral
Formula: C6H12O2S
SMILES:   SC(CC(OC)=O)CC
InChI:   InChI=1/C6H12O2S/c1-3-5(9)4-6(7)8-2/h5,9H,3-4H2,1-2H3/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.5448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.226 g/mol  logS: -1.39807  SlogP: 1.2579  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.09378  Sterimol/B1: 2.54351  Sterimol/B2: 3.22392  Sterimol/B3: 3.57136
  Sterimol/B4: 3.97982  Sterimol/L: 12.1054 
 
 Surface and Volume Properties
  Accessible surface: 343.203  Positive charged surface: 244.396  Negative charged surface: 98.8067  Volume: 147.875
  Hydrophobic surface: 245.885  Hydrophilic surface: 97.318
 
 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.