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CHEMBLOCK-ZINC00099175

 MMsINC code: MMs00497475
Type: Tautomer
Formula: C18H13ClN2S
SMILES:   Clc1ccc(cc1)Cn1c2c(nc1-c1sccc1)cccc2
InChI:   InChI=1/C18H13ClN2S/c19-14-9-7-13(8-10-14)12-21-16-5-2-1-4-15(16)20-18(21)17-6-3-11-22-17/h1-11H,12H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.835 g/mol  logS: -6.50899  SlogP: 5.7329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139677  Sterimol/B1: 3.02924  Sterimol/B2: 3.50372  Sterimol/B3: 4.34471
  Sterimol/B4: 9.25188  Sterimol/L: 13.2928 
 
 Surface and Volume Properties
  Accessible surface: 529.169  Positive charged surface: 238.377  Negative charged surface: 290.793  Volume: 299.875
  Hydrophobic surface: 497.871  Hydrophilic surface: 31.298
 
 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:


MMs00497474
CHEMBLOCK-ZINC00099175