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IFLAB-ZINC00427344

 MMsINC code: MMs01978641
Type: Neutral
Formula: C19H19N3OS
SMILES:   S(CC(=O)Nc1ccc(cc1C)C)c1nccn1-c1ccccc1
InChI:   InChI=1/C19H19N3OS/c1-14-8-9-17(15(2)12-14)21-18(23)13-24-19-20-10-11-22(19)16-6-4-3-5-7-16/h3-12H,13H2,1-2H3,(H,21,23)

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Potential Energy
Epot(MMFF94)=99.7572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.447 g/mol  logS: -5.96093  SlogP: 4.21994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0287082  Sterimol/B1: 2.87097  Sterimol/B2: 3.25962  Sterimol/B3: 3.54341
  Sterimol/B4: 7.69379  Sterimol/L: 18.1424 
 
 Surface and Volume Properties
  Accessible surface: 621.983  Positive charged surface: 380.31  Negative charged surface: 241.673  Volume: 330.375
  Hydrophobic surface: 533.315  Hydrophilic surface: 88.668
 
 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.