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ENAMINE-ZINC03438293

 MMsINC code: MMs01442286
Type: Tautomer
Formula: C23H25N7S
SMILES:   s1c2c(nc1C1CCN(CC1)Cc1nc(nc(n1)N)Nc1ccccc1C)cccc2
InChI:   InChI=1/C23H25N7S/c1-15-6-2-3-7-17(15)26-23-28-20(27-22(24)29-23)14-30-12-10-16(11-13-30)21-25-18-8-4-5-9-19(18)31-21/h2-9,16H,10-14H2,1H3,(H3,24,26,27,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.7147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.568 g/mol  logS: -5.63186  SlogP: 4.76152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0728211  Sterimol/B1: 2.28193  Sterimol/B2: 2.48845  Sterimol/B3: 5.82117
  Sterimol/B4: 8.55079  Sterimol/L: 20.785 
 
 Surface and Volume Properties
  Accessible surface: 727.587  Positive charged surface: 481.468  Negative charged surface: 246.119  Volume: 410
  Hydrophobic surface: 574.933  Hydrophilic surface: 152.654
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs01442285
ENAMINE-ZINC03438293