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PUBCHEM-ZINC04473113

 MMsINC code: MMs03124155
Type: Neutral
Formula: C22H15N5OS
SMILES:   s1cccc1C(=O)C1=NN(C(=N)C(=C1)c1[nH]c2c(n1)cccc2)c1ccccc1
InChI:   InChI=1/C22H15N5OS/c23-21-15(22-24-16-9-4-5-10-17(16)25-22)13-18(20(28)19-11-6-12-29-19)26-27(21)14-7-2-1-3-8-14/h1-13,23H,(H,24,25)/b23-21-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.462 g/mol  logS: -6.80937  SlogP: 4.74417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0192634  Sterimol/B1: 2.3893  Sterimol/B2: 3.12783  Sterimol/B3: 3.1629
  Sterimol/B4: 10.576  Sterimol/L: 17.6773 
 
 Surface and Volume Properties
  Accessible surface: 630.601  Positive charged surface: 328.387  Negative charged surface: 302.214  Volume: 362.625
  Hydrophobic surface: 520.303  Hydrophilic surface: 110.298
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Ions/Tautomers related molecules: no related molecules available.