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ASINEX-ZINC00413710

 MMsINC code: MMs00130204
Type: Neutral
Formula: C19H17FN3S+
SMILES:   s1cccc1-c1[nH+]c2n(C=C(C=C2)C)c1NCc1ccc(F)cc1
InChI:   InChI=1/C19H16FN3S/c1-13-4-9-17-22-18(16-3-2-10-24-16)19(23(17)12-13)21-11-14-5-7-15(20)8-6-14/h2-10,12,21H,11H2,1H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.7339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.43 g/mol  logS: -4.79661  SlogP: 4.9359  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0695021  Sterimol/B1: 2.17021  Sterimol/B2: 3.60728  Sterimol/B3: 3.7027
  Sterimol/B4: 10.9975  Sterimol/L: 15.1902 
 
 Surface and Volume Properties
  Accessible surface: 586.649  Positive charged surface: 330.59  Negative charged surface: 256.059  Volume: 319.125
  Hydrophobic surface: 527.579  Hydrophilic surface: 59.07
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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


MMs00130205
ASINEX-ZINC00413710