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ASINEX-ZINC00649728

 MMsINC code: MMs00145396
Type: Neutral
Formula: C21H19N3OS
SMILES:   s1c2n(nc(c2cc1C(=O)Nc1ccccc1CC)C)-c1ccccc1
InChI:   InChI=1/C21H19N3OS/c1-3-15-9-7-8-12-18(15)22-20(25)19-13-17-14(2)23-24(21(17)26-19)16-10-5-4-6-11-16/h4-13H,3H2,1-2H3,(H,22,25)

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Potential Energy
Epot(MMFF94)=112.794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.469 g/mol  logS: -6.91571  SlogP: 5.21009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0289925  Sterimol/B1: 2.58214  Sterimol/B2: 2.99078  Sterimol/B3: 3.35965
  Sterimol/B4: 9.09611  Sterimol/L: 17.6619 
 
 Surface and Volume Properties
  Accessible surface: 627.791  Positive charged surface: 334.793  Negative charged surface: 287.785  Volume: 348.375
  Hydrophobic surface: 566.698  Hydrophilic surface: 61.093
 
 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.