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ASINEX-ZINC04816085

 MMsINC code: MMs00373128
Type: Neutral
Formula: C21H19FN4OS
SMILES:   S(CC(=O)N1CCc2c1cccc2)c1nnc(n1CC=C)-c1ccccc1F
InChI:   InChI=1/C21H19FN4OS/c1-2-12-26-20(16-8-4-5-9-17(16)22)23-24-21(26)28-14-19(27)25-13-11-15-7-3-6-10-18(15)25/h2-10H,1,11-14H2

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Potential Energy
Epot(MMFF94)=99.7601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.474 g/mol  logS: -7.05171  SlogP: 4.21797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0342332  Sterimol/B1: 2.11929  Sterimol/B2: 2.46109  Sterimol/B3: 4.7454
  Sterimol/B4: 8.94398  Sterimol/L: 18.4111 
 
 Surface and Volume Properties
  Accessible surface: 647.792  Positive charged surface: 355.545  Negative charged surface: 292.246  Volume: 364.5
  Hydrophobic surface: 498.311  Hydrophilic surface: 149.481
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.