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PUBCHEM-ZINC02948960

 MMsINC code: MMs02964948
Type: Neutral
Formula: C22H19N5OS
SMILES:   S=C1N=C(NCc2ccc(cc2)C(=O)NCc2cccnc2)c2c(N1)cccc2
InChI:   InChI=1/C22H19N5OS/c28-21(25-14-16-4-3-11-23-12-16)17-9-7-15(8-10-17)13-24-20-18-5-1-2-6-19(18)26-22(29)27-20/h1-12H,13-14H2,(H,25,28)(H2,24,26,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.7046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.494 g/mol  logS: -5.69142  SlogP: 3.7912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0577226  Sterimol/B1: 2.33629  Sterimol/B2: 3.06901  Sterimol/B3: 5.90838
  Sterimol/B4: 7.72685  Sterimol/L: 19.7234 
 
 Surface and Volume Properties
  Accessible surface: 697.626  Positive charged surface: 405.284  Negative charged surface: 292.343  Volume: 376.25
  Hydrophobic surface: 507.248  Hydrophilic surface: 190.378
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Ions/Tautomers related molecules: no related molecules available.