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CHEMDIV-ZINC00424455

 MMsINC code: MMs00850919
Type: Neutral
Formula: C17H16FN2S+
SMILES:   S(C)c1[nH+]c(cn1-c1ccc(F)cc1)-c1ccc(cc1)C
InChI:   InChI=1/C17H15FN2S/c1-12-3-5-13(6-4-12)16-11-20(17(19-16)21-2)15-9-7-14(18)8-10-15/h3-11H,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.4809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.393 g/mol  logS: -6.4698  SlogP: 4.12782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0453242  Sterimol/B1: 3.13966  Sterimol/B2: 3.50843  Sterimol/B3: 3.59966
  Sterimol/B4: 6.21399  Sterimol/L: 16.428 
 
 Surface and Volume Properties
  Accessible surface: 543.621  Positive charged surface: 306.672  Negative charged surface: 236.949  Volume: 290.875
  Hydrophobic surface: 471.441  Hydrophilic surface: 72.18
 
 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


MMs00850920
CHEMDIV-ZINC00424455