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IBS-ZINC02326251

 MMsINC code: MMs01833057
Type: Tautomer
Formula: C24H25N7S
SMILES:   S=C(Nc1ccccc1)N(CCc1c2c([nH]c1)cccc2)C(Nc1nc(cc(n1)C)C)=N
InChI:   InChI=1/C24H25N7S/c1-16-14-17(2)28-23(27-16)30-22(25)31(24(32)29-19-8-4-3-5-9-19)13-12-18-15-26-21-11-7-6-10-20(18)21/h3-11,14-15,26H,12-13H2,1-2H3,(H,29,32)(H2,25,27,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.579 g/mol  logS: -7.06096  SlogP: 4.86308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0906181  Sterimol/B1: 2.28581  Sterimol/B2: 4.43925  Sterimol/B3: 5.90536
  Sterimol/B4: 9.78744  Sterimol/L: 16.9852 
 
 Surface and Volume Properties
  Accessible surface: 731.726  Positive charged surface: 425.142  Negative charged surface: 301.548  Volume: 429.875
  Hydrophobic surface: 580.218  Hydrophilic surface: 151.508
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01833056
IBS-ZINC02326251