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ENAMINE-ZINC03252044

 MMsINC code: MMs01331267
Type: Neutral
Formula: C15H16N2O3S
SMILES:   S(=O)(=O)(N)c1ccc(cc1)CC\N=C\c1ccccc1O
InChI:   InChI=1/C15H16N2O3S/c16-21(19,20)14-7-5-12(6-8-14)9-10-17-11-13-3-1-2-4-15(13)18/h1-8,11,18H,9-10H2,(H2,16,19,20)/b17-11+

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Potential Energy
Epot(MMFF94)=47.5146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.37 g/mol  logS: -3.17979  SlogP: 1.70117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0236721  Sterimol/B1: 2.66893  Sterimol/B2: 2.92858  Sterimol/B3: 3.30707
  Sterimol/B4: 5.03687  Sterimol/L: 18.68 
 
 Surface and Volume Properties
  Accessible surface: 554.418  Positive charged surface: 325.733  Negative charged surface: 228.685  Volume: 277.25
  Hydrophobic surface: 367.837  Hydrophilic surface: 186.581
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01331268
ENAMINE-ZINC03252044