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PUBCHEM-ZINC05592754

 MMsINC code: MMs03316956
Type: Neutral
Formula: C18H23NO3S
SMILES:   s1c(C(O)=O)c(nc1CCOc1ccc(cc1)C(CC)(C)C)C
InChI:   InChI=1/C18H23NO3S/c1-5-18(3,4)13-6-8-14(9-7-13)22-11-10-15-19-12(2)16(23-15)17(20)21/h6-9H,5,10-11H2,1-4H3,(H,20,21)

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Potential Energy
Epot(MMFF94)=76.6334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.452 g/mol  logS: -4.93659  SlogP: 4.45879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0564275  Sterimol/B1: 2.57125  Sterimol/B2: 4.14251  Sterimol/B3: 4.2506
  Sterimol/B4: 7.25161  Sterimol/L: 17.4717 
 
 Surface and Volume Properties
  Accessible surface: 613.09  Positive charged surface: 382.256  Negative charged surface: 230.834  Volume: 326.125
  Hydrophobic surface: 453.056  Hydrophilic surface: 160.034
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03316957
PUBCHEM-ZINC05592754