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PUBCHEM-ZINC06403245

 MMsINC code: MMs03707850
Type: Neutral
Formula: C5H10O2S
SMILES:   S(CC)C(OCC)=O
InChI:   InChI=1/C5H10O2S/c1-3-7-5(6)8-4-2/h3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-5.66019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 134.199 g/mol  logS: -1.70097  SlogP: 1.896  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0356769  Sterimol/B1: 2.37516  Sterimol/B2: 2.37599  Sterimol/B3: 2.7202
  Sterimol/B4: 3.43851  Sterimol/L: 12.3587 
 
 Surface and Volume Properties
  Accessible surface: 334.738  Positive charged surface: 221.205  Negative charged surface: 113.533  Volume: 130.125
  Hydrophobic surface: 207.538  Hydrophilic surface: 127.2
 
 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.