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PUBCHEM-ZINC05701209

 MMsINC code: MMs03353372
Type: Neutral
Formula: C4H8OS
SMILES:   S1CC1COC
InChI:   InChI=1/C4H8OS/c1-5-2-4-3-6-4/h4H,2-3H2,1H3/t4-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.6598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 104.173 g/mol  logS: -0.8739  SlogP: 0.7482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12986  Sterimol/B1: 2.59326  Sterimol/B2: 2.67268  Sterimol/B3: 3.34077
  Sterimol/B4: 3.48441  Sterimol/L: 9.00239 
 
 Surface and Volume Properties
  Accessible surface: 280.756  Positive charged surface: 188.227  Negative charged surface: 92.5292  Volume: 106.125
  Hydrophobic surface: 205.966  Hydrophilic surface: 74.79
 
 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.