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CHEMBLOCK-ZINC00117488

 MMsINC code: MMs00500069
Type: Neutral
Formula: C18H14FN2S+
SMILES:   s1cccc1-c1[nH+]c2c(n1Cc1ccccc1F)cccc2
InChI:   InChI=1/C18H13FN2S/c19-14-7-2-1-6-13(14)12-21-16-9-4-3-8-15(16)20-18(21)17-10-5-11-22-17/h1-11H,12H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.0253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.388 g/mol  logS: -6.04529  SlogP: 4.6377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153794  Sterimol/B1: 3.19749  Sterimol/B2: 3.5227  Sterimol/B3: 3.9661
  Sterimol/B4: 7.20805  Sterimol/L: 12.8921 
 
 Surface and Volume Properties
  Accessible surface: 510.989  Positive charged surface: 285.614  Negative charged surface: 225.375  Volume: 291.875
  Hydrophobic surface: 464.987  Hydrophilic surface: 46.002
 
 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


MMs00500070
CHEMBLOCK-ZINC00117488