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PUBCHEM-ZINC05545869

 MMsINC code: MMs03303474
Type: Neutral
Formula: C13H19NO3S
SMILES:   S(=O)(=O)(NC1CCCCC1O)c1ccc(cc1)C
InChI:   InChI=1/C13H19NO3S/c1-10-6-8-11(9-7-10)18(16,17)14-12-4-2-3-5-13(12)15/h6-9,12-15H,2-5H2,1H3/t12-,13+/m1/s1

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Potential Energy
Epot(MMFF94)=20.8562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.365 g/mol  logS: -2.45016  SlogP: 1.57682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116929  Sterimol/B1: 2.81325  Sterimol/B2: 2.96228  Sterimol/B3: 4.12561
  Sterimol/B4: 6.88377  Sterimol/L: 13.5519 
 
 Surface and Volume Properties
  Accessible surface: 470.003  Positive charged surface: 297.5  Negative charged surface: 172.503  Volume: 250.125
  Hydrophobic surface: 354.806  Hydrophilic surface: 115.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.