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PUBCHEM-ZINC05592638

 MMsINC code: MMs03316798
Type: Ionized
Formula: C16H18NO3S-
SMILES:   s1c(C(=O)[O-])c(nc1COc1cc(C)c(cc1)C(C)C)C
InChI:   InChI=1/C16H19NO3S/c1-9(2)13-6-5-12(7-10(13)3)20-8-14-17-11(4)15(21-14)16(18)19/h5-7,9H,8H2,1-4H3,(H,18,19)/p-1

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Potential Energy
Epot(MMFF94)=52.7495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.39 g/mol  logS: -4.57905  SlogP: 3.09224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0650046  Sterimol/B1: 2.30554  Sterimol/B2: 3.4389  Sterimol/B3: 4.87179
  Sterimol/B4: 6.1169  Sterimol/L: 17.3893 
 
 Surface and Volume Properties
  Accessible surface: 568.361  Positive charged surface: 324.494  Negative charged surface: 243.867  Volume: 291.75
  Hydrophobic surface: 424.161  Hydrophilic surface: 144.2
 
 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:


MMs03316797
PUBCHEM-ZINC05592638