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CHEMDIV-ZINC01010208

 MMsINC code: MMs00861488
Type: Neutral
Formula: C19H14FN2S+
SMILES:   s1cccc1-c1[nH+]c([nH]c1-c1ccccc1)-c1ccccc1F
InChI:   InChI=1/C19H13FN2S/c20-15-10-5-4-9-14(15)19-21-17(13-7-2-1-3-8-13)18(22-19)16-11-6-12-23-16/h1-12H,(H,21,22)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.4338 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: 0.0455302  Sterimol/B1: 2.61814  Sterimol/B2: 3.06386  Sterimol/B3: 3.7326
  Sterimol/B4: 9.33696  Sterimol/L: 14.7745 
 
 Surface and Volume Properties
  Accessible surface: 557.498  Positive charged surface: 293.433  Negative charged surface: 264.065  Volume: 303
  Hydrophobic surface: 519.264  Hydrophilic surface: 38.234
 
 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


MMs00861489
CHEMDIV-ZINC01010208