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PUBCHEM-ZINC05605565

 MMsINC code: MMs03322648
Type: Neutral
Formula: C14H18O4S
SMILES:   S(C(CCCC(OC)=O)C(OC)=O)c1ccccc1
InChI:   InChI=1/C14H18O4S/c1-17-13(15)10-6-9-12(14(16)18-2)19-11-7-4-3-5-8-11/h3-5,7-8,12H,6,9-10H2,1-2H3/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=53.2816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.36 g/mol  logS: -3.50808  SlogP: 2.6636  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0692991  Sterimol/B1: 3.549  Sterimol/B2: 3.77275  Sterimol/B3: 3.78574
  Sterimol/B4: 7.10962  Sterimol/L: 16.167 
 
 Surface and Volume Properties
  Accessible surface: 540.667  Positive charged surface: 376.16  Negative charged surface: 164.508  Volume: 270.125
  Hydrophobic surface: 450.787  Hydrophilic surface: 89.88
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.