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CHEMBLOCK-ZINC04708778

 MMsINC code: MMs00571644
Type: Neutral
Formula: C20H24N4OS
SMILES:   s1c2nc(cc(c2c(N)c1C(=O)Nc1ccc(N(CC)CC)cc1)C)C
InChI:   InChI=1/C20H24N4OS/c1-5-24(6-2)15-9-7-14(8-10-15)23-19(25)18-17(21)16-12(3)11-13(4)22-20(16)26-18/h7-11H,5-6,21H2,1-4H3,(H,23,25)

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Potential Energy
Epot(MMFF94)=107.477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.505 g/mol  logS: -5.6046  SlogP: 4.59384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0156051  Sterimol/B1: 2.38291  Sterimol/B2: 2.61355  Sterimol/B3: 3.30908
  Sterimol/B4: 6.75942  Sterimol/L: 19.4847 
 
 Surface and Volume Properties
  Accessible surface: 646.741  Positive charged surface: 408.099  Negative charged surface: 233.526  Volume: 359.625
  Hydrophobic surface: 498.21  Hydrophilic surface: 148.531
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.