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ASINEX-ZINC04943184

 MMsINC code: MMs00407707
Type: Neutral
Formula: C22H21N3OS
SMILES:   s1cccc1C(=O)NCc1nc2c(n1Cc1cc(ccc1C)C)cccc2
InChI:   InChI=1/C22H21N3OS/c1-15-9-10-16(2)17(12-15)14-25-19-7-4-3-6-18(19)24-21(25)13-23-22(26)20-8-5-11-27-20/h3-12H,13-14H2,1-2H3,(H,23,26)

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Potential Energy
Epot(MMFF94)=82.662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.496 g/mol  logS: -5.96685  SlogP: 5.22574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123079  Sterimol/B1: 2.14908  Sterimol/B2: 3.1432  Sterimol/B3: 4.66171
  Sterimol/B4: 10.9765  Sterimol/L: 15.2781 
 
 Surface and Volume Properties
  Accessible surface: 627.23  Positive charged surface: 326.016  Negative charged surface: 301.214  Volume: 364.75
  Hydrophobic surface: 550.786  Hydrophilic surface: 76.444
 
 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.