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ASINEX-ZINC00613064

 MMsINC code: MMs00140843
Type: Neutral
Formula: C17H16N4OS
SMILES:   s1cc(nc1Nc1nc(ccc1)C)-c1cc(NC(=O)C)ccc1
InChI:   InChI=1/C17H16N4OS/c1-11-5-3-8-16(18-11)21-17-20-15(10-23-17)13-6-4-7-14(9-13)19-12(2)22/h3-10H,1-2H3,(H,19,22)(H,18,20,21)

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Potential Energy
Epot(MMFF94)=72.6343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.408 g/mol  logS: -4.44771  SlogP: 4.21552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00878536  Sterimol/B1: 2.44674  Sterimol/B2: 2.66425  Sterimol/B3: 3.85264
  Sterimol/B4: 6.53054  Sterimol/L: 16.9455 
 
 Surface and Volume Properties
  Accessible surface: 576.875  Positive charged surface: 338.069  Negative charged surface: 238.806  Volume: 304.875
  Hydrophobic surface: 474.041  Hydrophilic surface: 102.834
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.