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PUBCHEM-ZINC02172023

 MMsINC code: MMs02880459
Type: Neutral
Formula: C14H18O4S
SMILES:   S(OCC1(CCCC1=O)C)(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C14H18O4S/c1-11-5-7-12(8-6-11)19(16,17)18-10-14(2)9-3-4-13(14)15/h5-8H,3-4,9-10H2,1-2H3/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=50.1073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.36 g/mol  logS: -2.97795  SlogP: 2.45962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131561  Sterimol/B1: 2.80527  Sterimol/B2: 3.58609  Sterimol/B3: 3.97821
  Sterimol/B4: 6.81687  Sterimol/L: 13.541 
 
 Surface and Volume Properties
  Accessible surface: 498.388  Positive charged surface: 281.292  Negative charged surface: 217.096  Volume: 260.875
  Hydrophobic surface: 386.988  Hydrophilic surface: 111.4
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.