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ASINEX-ZINC04168540

 MMsINC code: MMs00313816
Type: Neutral
Formula: C19H15N3S
SMILES:   s1cccc1C1=NNC(=Nc2c1cccc2)c1ccc(cc1)C
InChI:   InChI=1/C19H15N3S/c1-13-8-10-14(11-9-13)19-20-16-6-3-2-5-15(16)18(21-22-19)17-7-4-12-23-17/h2-12H,1H3,(H,20,22)

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Potential Energy
Epot(MMFF94)=127.641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.416 g/mol  logS: -6.15857  SlogP: 4.49042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0552681  Sterimol/B1: 2.73447  Sterimol/B2: 4.11767  Sterimol/B3: 5.28312
  Sterimol/B4: 6.85742  Sterimol/L: 15.8308 
 
 Surface and Volume Properties
  Accessible surface: 559.624  Positive charged surface: 295.547  Negative charged surface: 264.077  Volume: 308.125
  Hydrophobic surface: 514.091  Hydrophilic surface: 45.533
 
 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.