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ASINEX-ZINC00264413

 MMsINC code: MMs00102587
Type: Neutral
Formula: C21H16N3S+
SMILES:   s1c2c(nc1-c1cc3[nH+]c(n(c3cc1)-c1ccccc1)C)cccc2
InChI:   InChI=1/C21H15N3S/c1-14-22-18-13-15(21-23-17-9-5-6-10-20(17)25-21)11-12-19(18)24(14)16-7-3-2-4-8-16/h2-13H,1H3/p+1

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Potential Energy
Epot(MMFF94)=72.6034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.446 g/mol  logS: -6.86112  SlogP: 5.02972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0165813  Sterimol/B1: 2.37237  Sterimol/B2: 2.53984  Sterimol/B3: 3.57258
  Sterimol/B4: 7.35895  Sterimol/L: 18.7272 
 
 Surface and Volume Properties
  Accessible surface: 594.394  Positive charged surface: 331.066  Negative charged surface: 263.328  Volume: 332.5
  Hydrophobic surface: 523.105  Hydrophilic surface: 71.289
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00102588
ASINEX-ZINC00264413