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MDPI-ZINC03851636

 MMsINC code: MMs02183427
Type: Neutral
Formula: C26H12N4S3
SMILES:   s1c(ccc1-c1sc2cc(ccc2n1)C#N)-c1ccc(cc1)-c1sc2cc(ccc2n1)C#N
InChI:   InChI=1/C26H12N4S3/c27-13-15-1-7-19-23(11-15)32-25(29-19)18-5-3-17(4-6-18)21-9-10-22(31-21)26-30-20-8-2-16(14-28)12-24(20)33-26/h1-12H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.608 g/mol  logS: -10.846  SlogP: 7.71187  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.28315e-07  Sterimol/B1: 2.17764  Sterimol/B2: 2.1942  Sterimol/B3: 3.72964
  Sterimol/B4: 5.00708  Sterimol/L: 27.6392 
 
 Surface and Volume Properties
  Accessible surface: 748.252  Positive charged surface: 326.823  Negative charged surface: 421.429  Volume: 424.5
  Hydrophobic surface: 539.88  Hydrophilic surface: 208.372
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.