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IFLAB-ZINC04537230

 MMsINC code: MMs02058772
Type: Neutral
Formula: C16H17N5OS2
SMILES:   s1cccc1-c1nnc(SCC(=O)Nc2cc(cc(c2)C)C)n1N
InChI:   InChI=1/C16H17N5OS2/c1-10-6-11(2)8-12(7-10)18-14(22)9-24-16-20-19-15(21(16)17)13-4-3-5-23-13/h3-8H,9,17H2,1-2H3,(H,18,22)

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Potential Energy
Epot(MMFF94)=82.4388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.478 g/mol  logS: -6.83893  SlogP: 3.06804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0155219  Sterimol/B1: 2.26505  Sterimol/B2: 2.60131  Sterimol/B3: 3.39078
  Sterimol/B4: 6.68852  Sterimol/L: 20.6133 
 
 Surface and Volume Properties
  Accessible surface: 619.674  Positive charged surface: 339.609  Negative charged surface: 280.065  Volume: 325.375
  Hydrophobic surface: 451.859  Hydrophilic surface: 167.815
 
 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.