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ENAMINE-ZINC06566955

 MMsINC code: MMs01675923
Type: Tautomer
Formula: C20H14N4S
SMILES:   s1cccc1-c1n[nH]c(c1-c1ccccc1)-c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C20H14N4S/c1-2-7-13(8-3-1)17-18(16-11-6-12-25-16)23-24-19(17)20-21-14-9-4-5-10-15(14)22-20/h1-12H,(H,21,22)(H,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.9401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.426 g/mol  logS: -7.33919  SlogP: 5.3485  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0431773  Sterimol/B1: 2.56286  Sterimol/B2: 3.40588  Sterimol/B3: 3.54999
  Sterimol/B4: 8.46764  Sterimol/L: 16.7254 
 
 Surface and Volume Properties
  Accessible surface: 566.289  Positive charged surface: 311.111  Negative charged surface: 255.178  Volume: 319.375
  Hydrophobic surface: 485.271  Hydrophilic surface: 81.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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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Parent related molecule:


MMs01675922
ENAMINE-ZINC06566955