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ASINEX-ZINC01342681

 MMsINC code: MMs00240460
Type: Neutral
Formula: C18H16N2O2S
SMILES:   S(CC(OC)=O)c1nc(nc2c1cccc2)Cc1ccccc1
InChI:   InChI=1/C18H16N2O2S/c1-22-17(21)12-23-18-14-9-5-6-10-15(14)19-16(20-18)11-13-7-3-2-4-8-13/h2-10H,11-12H2,1H3

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Potential Energy
Epot(MMFF94)=65.9509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.404 g/mol  logS: -5.51  SlogP: 3.48567  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.086587  Sterimol/B1: 3.4857  Sterimol/B2: 3.98535  Sterimol/B3: 5.12401
  Sterimol/B4: 8.07084  Sterimol/L: 14.6282 
 
 Surface and Volume Properties
  Accessible surface: 585.693  Positive charged surface: 363.611  Negative charged surface: 216.399  Volume: 308.625
  Hydrophobic surface: 484.167  Hydrophilic surface: 101.526
 
 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.