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ASINEX-ZINC01621344

 MMsINC code: MMs00255474
Type: Neutral
Formula: C5H8O3S
SMILES:   S1(=O)(=O)CCC(=O)CC1
InChI:   InChI=1/C5H8O3S/c6-5-1-3-9(7,8)4-2-5/h1-4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.96747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.182 g/mol  logS: 0.05426  SlogP: -0.2359  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.337326  Sterimol/B1: 3.15854  Sterimol/B2: 3.22762  Sterimol/B3: 3.37304
  Sterimol/B4: 5.45151  Sterimol/L: 7.64601 
 
 Surface and Volume Properties
  Accessible surface: 290.676  Positive charged surface: 152.711  Negative charged surface: 137.965  Volume: 118.625
  Hydrophobic surface: 175.792  Hydrophilic surface: 114.884
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.