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PUBCHEM-ZINC05490894

 MMsINC code: MMs03285411
Type: Neutral
Formula: C24H16N2S
SMILES:   s1c2c(nc1-c1nc(cc(c1)-c1ccccc1)-c1ccccc1)cccc2
InChI:   InChI=1/C24H16N2S/c1-3-9-17(10-4-1)19-15-21(18-11-5-2-6-12-18)25-22(16-19)24-26-20-13-7-8-14-23(20)27-24/h1-16H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.472 g/mol  logS: -8.28787  SlogP: 6.6923  Reactive groups: 0
 
 Topological Properties
  Globularity: 5.64129e-07  Sterimol/B1: 2.17847  Sterimol/B2: 2.19153  Sterimol/B3: 2.79461
  Sterimol/B4: 12.1017  Sterimol/L: 16.7253 
 
 Surface and Volume Properties
  Accessible surface: 640.287  Positive charged surface: 295.705  Negative charged surface: 327.975  Volume: 358
  Hydrophobic surface: 594.997  Hydrophilic surface: 45.29
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.