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ASINEX-ZINC00847819

 MMsINC code: MMs00191051
Type: Neutral
Formula: C18H14N3S+
SMILES:   s1cccc1\C=N\c1cc2[nH]c([nH+]c2cc1)-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)/p+1/b19-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.5425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.397 g/mol  logS: -6.19726  SlogP: 4.4611  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0276236  Sterimol/B1: 3.11563  Sterimol/B2: 3.39745  Sterimol/B3: 3.7714
  Sterimol/B4: 5.40428  Sterimol/L: 19.2645 
 
 Surface and Volume Properties
  Accessible surface: 563.314  Positive charged surface: 310.083  Negative charged surface: 253.23  Volume: 296.375
  Hydrophobic surface: 485.422  Hydrophilic surface: 77.892
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00191052
ASINEX-ZINC00847819