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CHEMBRIDGE-ZINC00243630

 MMsINC code: MMs00597898
Type: Neutral
Formula: C16H14N2OS
SMILES:   s1c2c(nc1-c1ccc(NC(=O)CC)cc1)cccc2
InChI:   InChI=1/C16H14N2OS/c1-2-15(19)17-12-9-7-11(8-10-12)16-18-13-5-3-4-6-14(13)20-16/h3-10H,2H2,1H3,(H,17,19)

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Potential Energy
Epot(MMFF94)=62.7375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.367 g/mol  logS: -5.16687  SlogP: 4.3118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00961414  Sterimol/B1: 2.54994  Sterimol/B2: 2.89102  Sterimol/B3: 3.15086
  Sterimol/B4: 5.64523  Sterimol/L: 18.389 
 
 Surface and Volume Properties
  Accessible surface: 532.524  Positive charged surface: 306.432  Negative charged surface: 226.091  Volume: 268.75
  Hydrophobic surface: 439.94  Hydrophilic surface: 92.584
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.