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ENAMINE-ZINC03244050

 MMsINC code: MMs01326516
Type: Neutral
Formula: C17H15N3OS
SMILES:   S(CC(=O)Nc1cc(ccc1)C)c1ncnc2c1cccc2
InChI:   InChI=1/C17H15N3OS/c1-12-5-4-6-13(9-12)20-16(21)10-22-17-14-7-2-3-8-15(14)18-11-19-17/h2-9,11H,10H2,1H3,(H,20,21)

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Potential Energy
Epot(MMFF94)=71.582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.393 g/mol  logS: -5.93743  SlogP: 3.66902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0149621  Sterimol/B1: 2.27097  Sterimol/B2: 3.62381  Sterimol/B3: 4.23126
  Sterimol/B4: 5.24007  Sterimol/L: 18.5655 
 
 Surface and Volume Properties
  Accessible surface: 560.757  Positive charged surface: 336.138  Negative charged surface: 219.225  Volume: 291.125
  Hydrophobic surface: 423.755  Hydrophilic surface: 137.002
 
 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.