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ASINEX-ZINC00064785

 MMsINC code: MMs00067855
Type: Neutral
Formula: C13H12N4OS
SMILES:   S(CC(=O)c1c2c([nH]c1)cccc2)c1[nH]nc(n1)C
InChI:   InChI=1/C13H12N4OS/c1-8-15-13(17-16-8)19-7-12(18)10-6-14-11-5-3-2-4-9(10)11/h2-6,14H,7H2,1H3,(H,15,16,17)

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Potential Energy
Epot(MMFF94)=49.8588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.332 g/mol  logS: -3.98796  SlogP: 2.56942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00583252  Sterimol/B1: 2.36836  Sterimol/B2: 2.51215  Sterimol/B3: 2.73031
  Sterimol/B4: 5.77094  Sterimol/L: 16.5647 
 
 Surface and Volume Properties
  Accessible surface: 502.176  Positive charged surface: 275.764  Negative charged surface: 221.243  Volume: 247
  Hydrophobic surface: 300.46  Hydrophilic surface: 201.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.