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CHEMBLOCK-ZINC00462534

 MMsINC code: MMs00504714
Type: Tautomer
Formula: C16H12N2S2
SMILES:   s1cccc1-c1nc2c(n1Cc1sccc1)cccc2
InChI:   InChI=1/C16H12N2S2/c1-2-7-14-13(6-1)17-16(15-8-4-10-20-15)18(14)11-12-5-3-9-19-12/h1-10H,11H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.7024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.418 g/mol  logS: -5.58137  SlogP: 5.141  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12332  Sterimol/B1: 2.83815  Sterimol/B2: 3.08375  Sterimol/B3: 4.0484
  Sterimol/B4: 7.62871  Sterimol/L: 13.3413 
 
 Surface and Volume Properties
  Accessible surface: 488.527  Positive charged surface: 240.259  Negative charged surface: 248.268  Volume: 275
  Hydrophobic surface: 457.299  Hydrophilic surface: 31.228
 
 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:


MMs00504713
CHEMBLOCK-ZINC00462534