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PUBCHEM-ZINC05941676

 MMsINC code: MMs03454458
Type: Neutral
Formula: C22H16N4OS
SMILES:   s1c(ccc1C)-c1nc2c(cccc2)c(c1)C(=O)Nc1[nH]c2c(n1)cccc2
InChI:   InChI=1/C22H16N4OS/c1-13-10-11-20(28-13)19-12-15(14-6-2-3-7-16(14)23-19)21(27)26-22-24-17-8-4-5-9-18(17)25-22/h2-12H,1H3,(H2,24,25,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.5097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.463 g/mol  logS: -7.29597  SlogP: 5.40032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00216444  Sterimol/B1: 2.13978  Sterimol/B2: 2.27235  Sterimol/B3: 2.51622
  Sterimol/B4: 11.8529  Sterimol/L: 18.1761 
 
 Surface and Volume Properties
  Accessible surface: 644.504  Positive charged surface: 339.359  Negative charged surface: 299.553  Volume: 354.125
  Hydrophobic surface: 537.41  Hydrophilic surface: 107.094
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.