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PUBCHEM-ZINC00368882

 MMsINC code: MMs02665038
Type: Neutral
Formula: C16H16N2O2S
SMILES:   s1c(C(=O)C)c(nc1NC(=O)\C=C\c1ccc(cc1)C)C
InChI:   InChI=1/C16H16N2O2S/c1-10-4-6-13(7-5-10)8-9-14(20)18-16-17-11(2)15(21-16)12(3)19/h4-9H,1-3H3,(H,17,18,20)/b9-8+

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Potential Energy
Epot(MMFF94)=58.2269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.382 g/mol  logS: -4.58456  SlogP: 3.61444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00480074  Sterimol/B1: 2.51217  Sterimol/B2: 2.51609  Sterimol/B3: 3.37345
  Sterimol/B4: 5.05905  Sterimol/L: 19.1901 
 
 Surface and Volume Properties
  Accessible surface: 565.569  Positive charged surface: 307.714  Negative charged surface: 257.854  Volume: 288.5
  Hydrophobic surface: 464.668  Hydrophilic surface: 100.901
 
 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.