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ASINEX-ZINC00266482

 MMsINC code: MMs00103187
Type: Neutral
Formula: C19H14N2O2S
SMILES:   s1c2c(OC(N)=C(C#N)C2c2ccccc2OC)c2c1cccc2
InChI:   InChI=1/C19H14N2O2S/c1-22-14-8-4-2-6-11(14)16-13(10-20)19(21)23-17-12-7-3-5-9-15(12)24-18(16)17/h2-9,16H,21H2,1H3/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=73.5967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.399 g/mol  logS: -5.99118  SlogP: 4.12808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171732  Sterimol/B1: 2.55966  Sterimol/B2: 3.2966  Sterimol/B3: 6.71924
  Sterimol/B4: 7.56079  Sterimol/L: 14.3265 
 
 Surface and Volume Properties
  Accessible surface: 557.117  Positive charged surface: 317.63  Negative charged surface: 233.938  Volume: 306
  Hydrophobic surface: 437.75  Hydrophilic surface: 119.367
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.