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PUBCHEM-ZINC05592747

 MMsINC code: MMs03316943
Type: Ionized
Formula: C17H20NO3S-
SMILES:   s1c(C(=O)[O-])c(nc1CCOc1ccccc1C(C)(C)C)C
InChI:   InChI=1/C17H21NO3S/c1-11-15(16(19)20)22-14(18-11)9-10-21-13-8-6-5-7-12(13)17(2,3)4/h5-8H,9-10H2,1-4H3,(H,19,20)/p-1

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Potential Energy
Epot(MMFF94)=57.655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.417 g/mol  logS: -4.36837  SlogP: 2.73399  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0718275  Sterimol/B1: 2.3733  Sterimol/B2: 4.91403  Sterimol/B3: 5.1674
  Sterimol/B4: 5.50012  Sterimol/L: 16.3905 
 
 Surface and Volume Properties
  Accessible surface: 577.145  Positive charged surface: 331.905  Negative charged surface: 245.24  Volume: 311.125
  Hydrophobic surface: 439.013  Hydrophilic surface: 138.132
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs03316942
PUBCHEM-ZINC05592747