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PUBCHEM-ZINC05821631

 MMsINC code: MMs03400675
Type: Neutral
Formula: C5H12O3S
SMILES:   S(OC)(=O)(=O)CCCC
InChI:   InChI=1/C5H12O3S/c1-3-4-5-9(6,7)8-2/h3-5H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.54386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.214 g/mol  logS: -1.00047  SlogP: 0.7627  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0880022  Sterimol/B1: 2.86079  Sterimol/B2: 2.96073  Sterimol/B3: 3.28759
  Sterimol/B4: 4.15374  Sterimol/L: 11.5241 
 
 Surface and Volume Properties
  Accessible surface: 332.753  Positive charged surface: 221.561  Negative charged surface: 111.192  Volume: 137.75
  Hydrophobic surface: 230.324  Hydrophilic surface: 102.429
 
 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.