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ASINEX-ZINC00847819

 MMsINC code: MMs00191052
Type: Tautomer
Formula: C18H13N3S
SMILES:   s1cccc1\C=N\c1cc2[nH]c(nc2cc1)-c1ccccc1
InChI:   InChI=1/C18H13N3S/c1-2-5-13(6-3-1)18-20-16-9-8-14(11-17(16)21-18)19-12-15-7-4-10-22-15/h1-12H,(H,20,21)/b19-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.6737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.389 g/mol  logS: -6.22165  SlogP: 5.042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00974756  Sterimol/B1: 2.64998  Sterimol/B2: 3.36828  Sterimol/B3: 3.57426
  Sterimol/B4: 5.02594  Sterimol/L: 19.501 
 
 Surface and Volume Properties
  Accessible surface: 565.53  Positive charged surface: 282.423  Negative charged surface: 283.107  Volume: 288.625
  Hydrophobic surface: 512.801  Hydrophilic surface: 52.729
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs00191051
ASINEX-ZINC00847819