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IFLAB-ZINC04537306

 MMsINC code: MMs02058777
Type: Neutral
Formula: C16H17N5OS2
SMILES:   s1cccc1-c1nnc(SCC(=O)Nc2ccc(cc2C)C)n1N
InChI:   InChI=1/C16H17N5OS2/c1-10-5-6-12(11(2)8-10)18-14(22)9-24-16-20-19-15(21(16)17)13-4-3-7-23-13/h3-8H,9,17H2,1-2H3,(H,18,22)

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Potential Energy
Epot(MMFF94)=86.4537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.478 g/mol  logS: -6.52548  SlogP: 3.06804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00900731  Sterimol/B1: 2.519  Sterimol/B2: 3.00494  Sterimol/B3: 3.07458
  Sterimol/B4: 5.66769  Sterimol/L: 21.1426 
 
 Surface and Volume Properties
  Accessible surface: 622.802  Positive charged surface: 333.469  Negative charged surface: 289.333  Volume: 323.875
  Hydrophobic surface: 461.112  Hydrophilic surface: 161.69
 
 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.