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ASINEX-ZINC00779351

 MMsINC code: MMs00159241
Type: Neutral
Formula: C17H18N4OS2
SMILES:   s1cccc1-c1nnc(SCC(=O)Nc2ccc(cc2)CC)n1C
InChI:   InChI=1/C17H18N4OS2/c1-3-12-6-8-13(9-7-12)18-15(22)11-24-17-20-19-16(21(17)2)14-5-4-10-23-14/h4-10H,3,11H2,1-2H3,(H,18,22)

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Potential Energy
Epot(MMFF94)=69.8696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.49 g/mol  logS: -6.79431  SlogP: 4.19597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.014459  Sterimol/B1: 2.35367  Sterimol/B2: 3.92387  Sterimol/B3: 3.95686
  Sterimol/B4: 4.10384  Sterimol/L: 22.2116 
 
 Surface and Volume Properties
  Accessible surface: 628.592  Positive charged surface: 365.876  Negative charged surface: 262.716  Volume: 332.25
  Hydrophobic surface: 490.284  Hydrophilic surface: 138.308
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.