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ASINEX-ZINC01223594

 MMsINC code: MMs00232381
Type: Neutral
Formula: C21H19N3O2S
SMILES:   S(CC(=O)Nc1cc(ccc1C)C)c1nc2cc(OC)ccc2cc1C#N
InChI:   InChI=1/C21H19N3O2S/c1-13-4-5-14(2)18(8-13)23-20(25)12-27-21-16(11-22)9-15-6-7-17(26-3)10-19(15)24-21/h4-10H,12H2,1-3H3,(H,23,25)

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Potential Energy
Epot(MMFF94)=99.2914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.468 g/mol  logS: -6.33821  SlogP: 4.46272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0159977  Sterimol/B1: 2.18492  Sterimol/B2: 3.92159  Sterimol/B3: 5.45075
  Sterimol/B4: 7.09056  Sterimol/L: 18.5937 
 
 Surface and Volume Properties
  Accessible surface: 665.766  Positive charged surface: 400.681  Negative charged surface: 259.952  Volume: 359.625
  Hydrophobic surface: 507.815  Hydrophilic surface: 157.951
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.