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ASINEX-ZINC01377170

 MMsINC code: MMs00251265
Type: Neutral
Formula: C21H23ClN4OS
SMILES:   Clc1ccc(cc1)C(=O)N1CCN(CC1)c1nc(nc2sc(C)c(c12)C)CC
InChI:   InChI=1/C21H23ClN4OS/c1-4-17-23-19(18-13(2)14(3)28-20(18)24-17)25-9-11-26(12-10-25)21(27)15-5-7-16(22)8-6-15/h5-8H,4,9-12H2,1-3H3

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Potential Energy
Epot(MMFF94)=148.366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.961 g/mol  logS: -6.17687  SlogP: 4.48631  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126625  Sterimol/B1: 2.56296  Sterimol/B2: 3.83138  Sterimol/B3: 5.41923
  Sterimol/B4: 9.91072  Sterimol/L: 17.1536 
 
 Surface and Volume Properties
  Accessible surface: 667.948  Positive charged surface: 372.461  Negative charged surface: 291.638  Volume: 383.875
  Hydrophobic surface: 576.314  Hydrophilic surface: 91.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.