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CHEMDIV-ZINC00550397

 MMsINC code: MMs00855206
Type: Neutral
Formula: C19H14FN2S+
SMILES:   s1cccc1-c1[nH+]c([nH]c1-c1ccccc1)-c1ccc(F)cc1
InChI:   InChI=1/C19H13FN2S/c20-15-10-8-14(9-11-15)19-21-17(13-5-2-1-3-6-13)18(22-19)16-7-4-12-23-16/h1-12H,(H,21,22)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.399 g/mol  logS: -7.35826  SlogP: 5.0304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0554444  Sterimol/B1: 2.71629  Sterimol/B2: 2.99758  Sterimol/B3: 4.02676
  Sterimol/B4: 9.33966  Sterimol/L: 15.0732 
 
 Surface and Volume Properties
  Accessible surface: 555.44  Positive charged surface: 289.885  Negative charged surface: 265.555  Volume: 301.625
  Hydrophobic surface: 513.154  Hydrophilic surface: 42.286
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00855207
CHEMDIV-ZINC00550397