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NIH-ZINC00438144

 MMsINC code: MMs02521550
Type: Neutral
Formula: C19H16N3S+
SMILES:   s1cccc1\C=N\c1[nH+]c2c(n1Cc1ccccc1)cccc2
InChI:   InChI=1/C19H15N3S/c1-2-7-15(8-3-1)14-22-18-11-5-4-10-17(18)21-19(22)20-13-16-9-6-12-23-16/h1-13H,14H2/p+1/b20-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.9359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.424 g/mol  logS: -5.77525  SlogP: 4.5822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107885  Sterimol/B1: 2.16965  Sterimol/B2: 2.3665  Sterimol/B3: 5.12156
  Sterimol/B4: 8.79884  Sterimol/L: 15.2165 
 
 Surface and Volume Properties
  Accessible surface: 560.293  Positive charged surface: 313.514  Negative charged surface: 246.779  Volume: 315
  Hydrophobic surface: 501.446  Hydrophilic surface: 58.847
 
 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


MMs02521551
NIH-ZINC00438144