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ASINEX-ZINC00084856

 MMsINC code: MMs00072110
Type: Neutral
Formula: C19H16N4OS
SMILES:   s1cc(nc1Nc1cc(ccc1)C(=O)C)-c1n2c(nc1C)C=CC=C2
InChI:   InChI=1/C19H16N4OS/c1-12-18(23-9-4-3-8-17(23)20-12)16-11-25-19(22-16)21-15-7-5-6-14(10-15)13(2)24/h3-11H,1-2H3,(H,21,22)

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Potential Energy
Epot(MMFF94)=90.9987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.43 g/mol  logS: -4.69705  SlogP: 4.75872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0463905  Sterimol/B1: 2.20184  Sterimol/B2: 2.2993  Sterimol/B3: 4.7928
  Sterimol/B4: 7.5059  Sterimol/L: 17.3985 
 
 Surface and Volume Properties
  Accessible surface: 589.487  Positive charged surface: 318.16  Negative charged surface: 271.327  Volume: 323.125
  Hydrophobic surface: 495.008  Hydrophilic surface: 94.479
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.