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ASINEX-ZINC01363963

 MMsINC code: MMs00247815
Type: Neutral
Formula: C21H24N6O3S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)Nc1c(cccc1C)C)c1ccc(-n2nnnc2)cc1
InChI:   InChI=1/C21H24N6O3S/c1-15-5-3-6-16(2)20(15)23-21(28)17-7-4-12-26(13-17)31(29,30)19-10-8-18(9-11-19)27-14-22-24-25-27/h3,5-6,8-11,14,17H,4,7,12-13H2,1-2H3,(H,23,28)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=95.762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.528 g/mol  logS: -3.59312  SlogP: 2.31854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0740328  Sterimol/B1: 2.40288  Sterimol/B2: 3.5445  Sterimol/B3: 6.22735
  Sterimol/B4: 6.98314  Sterimol/L: 19.484 
 
 Surface and Volume Properties
  Accessible surface: 686.445  Positive charged surface: 366.312  Negative charged surface: 286.294  Volume: 396.5
  Hydrophobic surface: 560.875  Hydrophilic surface: 125.57
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.