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IFLAB-ZINC04313218

 MMsINC code: MMs02038730
Type: Neutral
Formula: C16H16N2O4S
SMILES:   S(=O)(=O)(\N=C(\NCCC(O)=O)/c1ccccc1)c1ccccc1
InChI:   InChI=1/C16H16N2O4S/c19-15(20)11-12-17-16(13-7-3-1-4-8-13)18-23(21,22)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,17,18)(H,19,20)

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Potential Energy
Epot(MMFF94)=81.3074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.38 g/mol  logS: -3.55049  SlogP: 1.8864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0694915  Sterimol/B1: 2.41442  Sterimol/B2: 3.71392  Sterimol/B3: 3.78896
  Sterimol/B4: 9.11677  Sterimol/L: 16.1262 
 
 Surface and Volume Properties
  Accessible surface: 567.932  Positive charged surface: 297.5  Negative charged surface: 270.432  Volume: 293.375
  Hydrophobic surface: 405.362  Hydrophilic surface: 162.57
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs02038731
IFLAB-ZINC04313218