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CHEMBLOCK-ZINC00546513

 MMsINC code: MMs00505365
Type: Tautomer
Formula: C18H14N2S
SMILES:   s1cccc1-c1nc2c(n1Cc1ccccc1)cccc2
InChI:   InChI=1/C18H14N2S/c1-2-7-14(8-3-1)13-20-16-10-5-4-9-15(16)19-18(20)17-11-6-12-21-17/h1-12H,13H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.0199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.39 g/mol  logS: -5.7747  SlogP: 5.0795  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127118  Sterimol/B1: 2.14106  Sterimol/B2: 2.29152  Sterimol/B3: 4.80251
  Sterimol/B4: 8.6631  Sterimol/L: 13.3414 
 
 Surface and Volume Properties
  Accessible surface: 502.665  Positive charged surface: 256.024  Negative charged surface: 246.641  Volume: 284.125
  Hydrophobic surface: 471.061  Hydrophilic surface: 31.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs00505364
CHEMBLOCK-ZINC00546513