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ENAMINE-ZINC02646271

 MMsINC code: MMs01272371
Type: Neutral
Formula: C16H17NO4S
SMILES:   S(=O)(=O)(Nc1cc(ccc1C)C)c1ccccc1C(OC)=O
InChI:   InChI=1/C16H17NO4S/c1-11-8-9-12(2)14(10-11)17-22(19,20)15-7-5-4-6-13(15)16(18)21-3/h4-10,17H,1-3H3

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Potential Energy
Epot(MMFF94)=65.2923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.381 g/mol  logS: -4.06284  SlogP: 2.89084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211777  Sterimol/B1: 3.85877  Sterimol/B2: 4.62558  Sterimol/B3: 5.41831
  Sterimol/B4: 5.71173  Sterimol/L: 13.7463 
 
 Surface and Volume Properties
  Accessible surface: 512.835  Positive charged surface: 313.025  Negative charged surface: 199.81  Volume: 291.75
  Hydrophobic surface: 433.926  Hydrophilic surface: 78.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.