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ASINEX-ZINC00906934

 MMsINC code: MMs00215365
Type: Neutral
Formula: C24H26N6O2S2
SMILES:   S(CC(=O)Nc1ccc(cc1C)C)c1nnc(n1Cc1occc1)CSc1nc(cc(n1)C)C
InChI:   InChI=1/C24H26N6O2S2/c1-15-7-8-20(16(2)10-15)27-22(31)14-34-24-29-28-21(30(24)12-19-6-5-9-32-19)13-33-23-25-17(3)11-18(4)26-23/h5-11H,12-14H2,1-4H3,(H,27,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.7785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 494.644 g/mol  logS: -8.40332  SlogP: 5.49898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.028087  Sterimol/B1: 3.09812  Sterimol/B2: 4.88147  Sterimol/B3: 5.67351
  Sterimol/B4: 6.6277  Sterimol/L: 24.101 
 
 Surface and Volume Properties
  Accessible surface: 839.812  Positive charged surface: 476.593  Negative charged surface: 363.219  Volume: 458.875
  Hydrophobic surface: 661.382  Hydrophilic surface: 178.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.