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CHEMBRIDGE-ZINC00433075

 MMsINC code: MMs00613323
Type: Neutral
Formula: C16H12FN2S+
SMILES:   S1c2cc(ccc2-n2cc([nH+]c12)-c1ccc(F)cc1)C
InChI:   InChI=1/C16H11FN2S/c1-10-2-7-14-15(8-10)20-16-18-13(9-19(14)16)11-3-5-12(17)6-4-11/h2-9H,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.5425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.35 g/mol  logS: -6.05245  SlogP: 3.87052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0101306  Sterimol/B1: 2.51291  Sterimol/B2: 2.71361  Sterimol/B3: 3.72175
  Sterimol/B4: 4.89805  Sterimol/L: 16.8045 
 
 Surface and Volume Properties
  Accessible surface: 506.853  Positive charged surface: 274.108  Negative charged surface: 232.744  Volume: 261
  Hydrophobic surface: 444.921  Hydrophilic surface: 61.932
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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


MMs00613324
CHEMBRIDGE-ZINC00433075