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ASINEX-ZINC00543599

 MMsINC code: MMs00138806
Type: Neutral
Formula: C17H16N4OS
SMILES:   s1c2CCCCc2c2c1ncnc2Nc1ccc(cc1)C(=O)N
InChI:   InChI=1/C17H16N4OS/c18-15(22)10-5-7-11(8-6-10)21-16-14-12-3-1-2-4-13(12)23-17(14)20-9-19-16/h5-9H,1-4H2,(H2,18,22)(H,19,20,21)

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Potential Energy
Epot(MMFF94)=74.2111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.408 g/mol  logS: -5.82518  SlogP: 3.41254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0296152  Sterimol/B1: 2.14197  Sterimol/B2: 2.73711  Sterimol/B3: 3.86132
  Sterimol/B4: 7.36465  Sterimol/L: 16.292 
 
 Surface and Volume Properties
  Accessible surface: 539.179  Positive charged surface: 338.515  Negative charged surface: 195.384  Volume: 295.25
  Hydrophobic surface: 367.362  Hydrophilic surface: 171.817
 
 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.