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PUBCHEM-ZINC06315756

MMsINC code: MMs03670678

Type: Neutral
Formula: C19H16N4S
SMILES:   s1cccc1/C(=N\Nc1ccccc1)/Cc1[nH]c2c(n1)cccc2
InChI:   InChI=1/C19H16N4S/c1-2-7-14(8-3-1)22-23-17(18-11-6-12-24-18)13-19-20-15-9-4-5-10-16(15)21-19/h1-12,22H,13H2,(H,20,21)/b23-17-

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Potential Energy
Epot(MMFF94)=88.0141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.431 g/mol  logS: -5.19327  SlogP: 4.68327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106179  Sterimol/B1: 2.96392  Sterimol/B2: 3.64798  Sterimol/B3: 4.4089
  Sterimol/B4: 7.94881  Sterimol/L: 16.8104 
 
 Surface and Volume Properties
  Accessible surface: 591.156  Positive charged surface: 320.893  Negative charged surface: 270.264  Volume: 319.75
  Hydrophobic surface: 540.613  Hydrophilic surface: 50.543
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.