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ENAMINE-ZINC04813353

 MMsINC code: MMs01552925
Type: Tautomer
Formula: C19H20N2O3S
SMILES:   s1cccc1C1N(CCN(C)C)C(=O)C(O)=C1C(=O)c1ccccc1
InChI:   InChI=1/C19H20N2O3S/c1-20(2)10-11-21-16(14-9-6-12-25-14)15(18(23)19(21)24)17(22)13-7-4-3-5-8-13/h3-9,12,16,23H,10-11H2,1-2H3/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=81.8793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.446 g/mol  logS: -3.56716  SlogP: 2.9835  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.162186  Sterimol/B1: 2.59059  Sterimol/B2: 5.1508  Sterimol/B3: 5.72666
  Sterimol/B4: 6.11471  Sterimol/L: 16.0282 
 
 Surface and Volume Properties
  Accessible surface: 589.663  Positive charged surface: 369.205  Negative charged surface: 220.458  Volume: 334.875
  Hydrophobic surface: 479.72  Hydrophilic surface: 109.943
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs01552919
ENAMINE-ZINC04813353