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ASINEX-ZINC01342983

 MMsINC code: MMs00240710
Type: Neutral
Formula: C20H27N3OS
SMILES:   S(CC(=O)N1CCCCC1CC)c1nc(nc2c1cccc2)C(C)C
InChI:   InChI=1/C20H27N3OS/c1-4-15-9-7-8-12-23(15)18(24)13-25-20-16-10-5-6-11-17(16)21-19(22-20)14(2)3/h5-6,10-11,14-15H,4,7-9,12-13H2,1-3H3/t15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.9914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.522 g/mol  logS: -5.21262  SlogP: 4.6364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0459143  Sterimol/B1: 3.38957  Sterimol/B2: 3.61658  Sterimol/B3: 3.84287
  Sterimol/B4: 8.28829  Sterimol/L: 16.2005 
 
 Surface and Volume Properties
  Accessible surface: 633.454  Positive charged surface: 424.049  Negative charged surface: 203.998  Volume: 359.625
  Hydrophobic surface: 498.175  Hydrophilic surface: 135.279
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.