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PUBCHEM-ZINC02028250

 MMsINC code: MMs02858124
Type: Neutral
Formula: C5H8O2S
SMILES:   S1(=O)CCC(=O)CC1
InChI:   InChI=1/C5H8O2S/c6-5-1-3-8(7)4-2-5/h1-4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.09478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.183 g/mol  logS: -0.09522  SlogP: 0.098  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.240552  Sterimol/B1: 2.57034  Sterimol/B2: 3.06199  Sterimol/B3: 3.19592
  Sterimol/B4: 5.45702  Sterimol/L: 7.6556 
 
 Surface and Volume Properties
  Accessible surface: 284.371  Positive charged surface: 192.173  Negative charged surface: 92.1974  Volume: 114.5
  Hydrophobic surface: 203.481  Hydrophilic surface: 80.89
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.