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CHEMBLOCK-ZINC04709055

 MMsINC code: MMs00571769
Type: Neutral
Formula: C23H19N5OS
SMILES:   s1c2nc(ccc2c(N)c1C(=O)NCCc1c2c([nH]c1)cccc2)-c1cccnc1
InChI:   InChI=1/C23H19N5OS/c24-20-17-7-8-18(15-4-3-10-25-12-15)28-23(17)30-21(20)22(29)26-11-9-14-13-27-19-6-2-1-5-16(14)19/h1-8,10,12-13,27H,9,11,24H2,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.9051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.505 g/mol  logS: -5.66791  SlogP: 4.39427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0389977  Sterimol/B1: 2.56078  Sterimol/B2: 4.70623  Sterimol/B3: 5.71089
  Sterimol/B4: 6.89502  Sterimol/L: 22.4927 
 
 Surface and Volume Properties
  Accessible surface: 689.667  Positive charged surface: 405.53  Negative charged surface: 269.975  Volume: 381.625
  Hydrophobic surface: 520.022  Hydrophilic surface: 169.645
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules: no related molecules available.