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ASINEX-ZINC00798571

 MMsINC code: MMs00169019
Type: Neutral
Formula: C16H16N6O3S
SMILES:   S(=O)(=O)(Nc1nc(n(n1)-c1ccccc1)N)c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C16H16N6O3S/c1-11(23)18-12-7-9-14(10-8-12)26(24,25)21-16-19-15(17)22(20-16)13-5-3-2-4-6-13/h2-10H,1H3,(H,18,23)(H3,17,19,20,21)

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Potential Energy
Epot(MMFF94)=49.2518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.409 g/mol  logS: -4.4969  SlogP: 1.6087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.086411  Sterimol/B1: 2.44337  Sterimol/B2: 3.06397  Sterimol/B3: 4.97235
  Sterimol/B4: 8.69745  Sterimol/L: 17.4461 
 
 Surface and Volume Properties
  Accessible surface: 603.498  Positive charged surface: 329.141  Negative charged surface: 274.358  Volume: 317.75
  Hydrophobic surface: 377.598  Hydrophilic surface: 225.9
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.