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ASINEX-ZINC00413695

 MMsINC code: MMs00130189
Type: Neutral
Formula: C19H17FN3S+
SMILES:   s1cccc1-c1[nH+]c2n(C=CC(=C2)C)c1NCc1ccc(F)cc1
InChI:   InChI=1/C19H16FN3S/c1-13-8-9-23-17(11-13)22-18(16-3-2-10-24-16)19(23)21-12-14-4-6-15(20)7-5-14/h2-11,21H,12H2,1H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.8052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.43 g/mol  logS: -5.11006  SlogP: 4.9359  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0591444  Sterimol/B1: 2.87296  Sterimol/B2: 3.57667  Sterimol/B3: 3.71863
  Sterimol/B4: 9.47355  Sterimol/L: 16.3554 
 
 Surface and Volume Properties
  Accessible surface: 586.148  Positive charged surface: 332.711  Negative charged surface: 253.437  Volume: 320
  Hydrophobic surface: 523.879  Hydrophilic surface: 62.269
 
 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


MMs00130190
ASINEX-ZINC00413695