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ASINEX-ZINC00872706

 MMsINC code: MMs00202515
Type: Neutral
Formula: C20H19N3O2S
SMILES:   S(CC(=O)N1CCOCC1)c1nc(nc2c1cccc2)-c1ccccc1
InChI:   InChI=1/C20H19N3O2S/c24-18(23-10-12-25-13-11-23)14-26-20-16-8-4-5-9-17(16)21-19(22-20)15-6-2-1-3-7-15/h1-9H,10-14H2

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Potential Energy
Epot(MMFF94)=87.2866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.457 g/mol  logS: -6.5108  SlogP: 3.2477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0209809  Sterimol/B1: 2.56056  Sterimol/B2: 2.90439  Sterimol/B3: 3.19246
  Sterimol/B4: 11.4249  Sterimol/L: 16.1628 
 
 Surface and Volume Properties
  Accessible surface: 612.862  Positive charged surface: 371.617  Negative charged surface: 230.173  Volume: 344.5
  Hydrophobic surface: 511.548  Hydrophilic surface: 101.314
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.