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ASINEX-ZINC01365314

 MMsINC code: MMs00248512
Type: Neutral
Formula: C22H26N6O3S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)Nc1c(cc(cc1C)C)C)c1ccc(-n2nnnc2)cc1
InChI:   InChI=1/C22H26N6O3S/c1-15-11-16(2)21(17(3)12-15)24-22(29)18-5-4-10-27(13-18)32(30,31)20-8-6-19(7-9-20)28-14-23-25-26-28/h6-9,11-12,14,18H,4-5,10,13H2,1-3H3,(H,24,29)/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=97.1999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.555 g/mol  logS: -4.06704  SlogP: 2.62696  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112858  Sterimol/B1: 4.78779  Sterimol/B2: 4.81228  Sterimol/B3: 4.89156
  Sterimol/B4: 7.29042  Sterimol/L: 18.4219 
 
 Surface and Volume Properties
  Accessible surface: 699.486  Positive charged surface: 383.575  Negative charged surface: 282.117  Volume: 413.375
  Hydrophobic surface: 569.695  Hydrophilic surface: 129.791
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.