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ENAMINE-ZINC03243185

 MMsINC code: MMs01326077
Type: Ionized
Formula: C18H20NO4S-
SMILES:   S(=O)(=O)(Nc1ccccc1C(=O)[O-])c1cc(ccc1C)C(C)(C)C
InChI:   InChI=1/C18H21NO4S/c1-12-9-10-13(18(2,3)4)11-16(12)24(22,23)19-15-8-6-5-7-14(15)17(20)21/h5-11,19H,1-4H3,(H,20,21)/p-1

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Potential Energy
Epot(MMFF94)=38.707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.427 g/mol  logS: -5.45662  SlogP: 2.45682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.316464  Sterimol/B1: 2.14232  Sterimol/B2: 4.86918  Sterimol/B3: 4.89922
  Sterimol/B4: 9.34485  Sterimol/L: 11.5729 
 
 Surface and Volume Properties
  Accessible surface: 519.798  Positive charged surface: 280.532  Negative charged surface: 239.266  Volume: 325
  Hydrophobic surface: 353.999  Hydrophilic surface: 165.799
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01326076
ENAMINE-ZINC03243185