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PUBCHEM-ZINC02545384

 MMsINC code: MMs02898598
Type: Neutral
Formula: C4H8O2S
SMILES:   S(COC(=O)C)C
InChI:   InChI=1/C4H8O2S/c1-4(5)6-3-7-2/h3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.19951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 120.172 g/mol  logS: -0.70345  SlogP: 0.87  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0990264  Sterimol/B1: 2.43611  Sterimol/B2: 2.50791  Sterimol/B3: 3.36019
  Sterimol/B4: 4.27948  Sterimol/L: 9.56395 
 
 Surface and Volume Properties
  Accessible surface: 294.513  Positive charged surface: 174.312  Negative charged surface: 120.201  Volume: 113.375
  Hydrophobic surface: 201.847  Hydrophilic surface: 92.666
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.