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ENAMINE-ZINC05827166

 MMsINC code: MMs01641440
Type: Neutral
Formula: C19H15N3OS
SMILES:   s1cccc1C(=O)Nc1n2c(nc1-c1ccccc1)C(=CC=C2)C
InChI:   InChI=1/C19H15N3OS/c1-13-7-5-11-22-17(13)20-16(14-8-3-2-4-9-14)18(22)21-19(23)15-10-6-12-24-15/h2-12H,1H3,(H,21,23)

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Potential Energy
Epot(MMFF94)=94.7299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.415 g/mol  logS: -5.11577  SlogP: 4.7515  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0486673  Sterimol/B1: 2.75336  Sterimol/B2: 3.98363  Sterimol/B3: 5.41506
  Sterimol/B4: 7.2632  Sterimol/L: 15.2579 
 
 Surface and Volume Properties
  Accessible surface: 571.104  Positive charged surface: 283.739  Negative charged surface: 287.365  Volume: 313.625
  Hydrophobic surface: 534.092  Hydrophilic surface: 37.012
 
 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.