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ASINEX-ZINC00884788

 MMsINC code: MMs00207554
Type: Neutral
Formula: C21H19N3O2S
SMILES:   S(CC(=O)NCc1ccc(OC)cc1)c1nc2c(cc1C#N)cc(cc2)C
InChI:   InChI=1/C21H19N3O2S/c1-14-3-8-19-16(9-14)10-17(11-22)21(24-19)27-13-20(25)23-12-15-4-6-18(26-2)7-5-15/h3-10H,12-13H2,1-2H3,(H,23,25)

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Potential Energy
Epot(MMFF94)=78.5333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.468 g/mol  logS: -6.12178  SlogP: 4.0984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0264089  Sterimol/B1: 2.36391  Sterimol/B2: 3.47047  Sterimol/B3: 3.96401
  Sterimol/B4: 9.80033  Sterimol/L: 19.9175 
 
 Surface and Volume Properties
  Accessible surface: 679.193  Positive charged surface: 413.37  Negative charged surface: 260.514  Volume: 361.875
  Hydrophobic surface: 498.793  Hydrophilic surface: 180.4
 
 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.