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ASINEX-ZINC00411316

 MMsINC code: MMs00128922
Type: Neutral
Formula: C19H15N3S
SMILES:   s1cccc1C=1NN=C(c2cc(ccc2N=1)C)c1ccccc1
InChI:   InChI=1/C19H15N3S/c1-13-9-10-16-15(12-13)18(14-6-3-2-4-7-14)21-22-19(20-16)17-8-5-11-23-17/h2-12H,1H3,(H,20,22)

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Potential Energy
Epot(MMFF94)=119.39 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: 0.0781737  Sterimol/B1: 2.88098  Sterimol/B2: 2.9027  Sterimol/B3: 4.16833
  Sterimol/B4: 9.34369  Sterimol/L: 14.2137 
 
 Surface and Volume Properties
  Accessible surface: 561.908  Positive charged surface: 291.935  Negative charged surface: 269.973  Volume: 304.75
  Hydrophobic surface: 514.902  Hydrophilic surface: 47.006
 
 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.