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ENAMINE-ZINC03222238

 MMsINC code: MMs01314111
Type: Neutral
Formula: C20H17N3OS
SMILES:   s1cccc1C(=O)NCc1nc2c(n1Cc1ccccc1)cccc2
InChI:   InChI=1/C20H17N3OS/c24-20(18-11-6-12-25-18)21-13-19-22-16-9-4-5-10-17(16)23(19)14-15-7-2-1-3-8-15/h1-12H,13-14H2,(H,21,24)

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Potential Energy
Epot(MMFF94)=52.4973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.442 g/mol  logS: -5.01901  SlogP: 4.6089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135903  Sterimol/B1: 2.41309  Sterimol/B2: 3.8498  Sterimol/B3: 4.46301
  Sterimol/B4: 8.06429  Sterimol/L: 15.7985 
 
 Surface and Volume Properties
  Accessible surface: 566.128  Positive charged surface: 290.421  Negative charged surface: 275.706  Volume: 331.625
  Hydrophobic surface: 485.459  Hydrophilic surface: 80.669
 
 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.