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ASINEX-ZINC04858929

 MMsINC code: MMs00386277
Type: Tautomer
Formula: C21H24N4S
SMILES:   S=C(Nc1ccc(cc1)C)N1CC(CCC1)c1[nH]c2c(n1)cc(cc2)C
InChI:   InChI=1/C21H24N4S/c1-14-5-8-17(9-6-14)22-21(26)25-11-3-4-16(13-25)20-23-18-10-7-15(2)12-19(18)24-20/h5-10,12,16H,3-4,11,13H2,1-2H3,(H,22,26)(H,23,24)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.517 g/mol  logS: -6.23145  SlogP: 4.75614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0455932  Sterimol/B1: 2.52661  Sterimol/B2: 3.39049  Sterimol/B3: 4.39124
  Sterimol/B4: 7.68852  Sterimol/L: 20.3922 
 
 Surface and Volume Properties
  Accessible surface: 642.503  Positive charged surface: 404.502  Negative charged surface: 238.002  Volume: 360.125
  Hydrophobic surface: 550.502  Hydrophilic surface: 92.001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Parent related molecule:


MMs00386276
ASINEX-ZINC04858929