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IFLAB-ZINC05154849

 MMsINC code: MMs02076603
Type: Neutral
Formula: C16H18N2O3S
SMILES:   S(C(C(OCC)=O)(C)C)C=1NC(=O)C=C(N=1)c1ccccc1
InChI:   InChI=1/C16H18N2O3S/c1-4-21-14(20)16(2,3)22-15-17-12(10-13(19)18-15)11-8-6-5-7-9-11/h5-10H,4H2,1-3H3,(H,17,18,19)

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Potential Energy
Epot(MMFF94)=55.0752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.397 g/mol  logS: -5.17094  SlogP: 2.5882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.042776  Sterimol/B1: 3.62442  Sterimol/B2: 3.62503  Sterimol/B3: 4.18025
  Sterimol/B4: 7.40759  Sterimol/L: 15.7083 
 
 Surface and Volume Properties
  Accessible surface: 548.482  Positive charged surface: 312.912  Negative charged surface: 235.57  Volume: 297.875
  Hydrophobic surface: 358.152  Hydrophilic surface: 190.33
 
 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.