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ASINEX-ZINC04161621

 MMsINC code: MMs00312842
Type: Neutral
Formula: C21H19N3S
SMILES:   s1cccc1C=1NN=C(c2cc(ccc2N=1)CC)c1ccc(cc1)C
InChI:   InChI=1/C21H19N3S/c1-3-15-8-11-18-17(13-15)20(16-9-6-14(2)7-10-16)23-24-21(22-18)19-5-4-12-25-19/h4-13H,3H2,1-2H3,(H,22,24)

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Potential Energy
Epot(MMFF94)=121.716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.47 g/mol  logS: -7.14771  SlogP: 5.05279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0741412  Sterimol/B1: 2.65795  Sterimol/B2: 3.35515  Sterimol/B3: 3.87042
  Sterimol/B4: 9.49575  Sterimol/L: 15.7152 
 
 Surface and Volume Properties
  Accessible surface: 608.814  Positive charged surface: 333.95  Negative charged surface: 274.865  Volume: 341.125
  Hydrophobic surface: 539.015  Hydrophilic surface: 69.799
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.