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PUBCHEM-ZINC01063134

 MMsINC code: MMs02762873
Type: Neutral
Formula: C21H16N4OS2
SMILES:   s1c2c(nc1S\C(=C\c1c3c(n(c1)CCC(=O)N)cccc3)\C#N)cccc2
InChI:   InChI=1/C21H16N4OS2/c22-12-15(27-21-24-17-6-2-4-8-19(17)28-21)11-14-13-25(10-9-20(23)26)18-7-3-1-5-16(14)18/h1-8,11,13H,9-10H2,(H2,23,26)/b15-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.5586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.518 g/mol  logS: -6.75416  SlogP: 5.04958  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0613398  Sterimol/B1: 2.53347  Sterimol/B2: 4.37627  Sterimol/B3: 4.48416
  Sterimol/B4: 8.63425  Sterimol/L: 19.6493 
 
 Surface and Volume Properties
  Accessible surface: 664.009  Positive charged surface: 329.975  Negative charged surface: 327.609  Volume: 365.375
  Hydrophobic surface: 468.381  Hydrophilic surface: 195.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02762874
PUBCHEM-ZINC01063134