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CHEMDIV-ZINC04914559

 MMsINC code: MMs00965873
Type: Neutral
Formula: C21H19FN3S+
SMILES:   S(Cc1ccccc1F)c1[nH+]c2c(n1Cc1cc(ccc1)C)cncc2
InChI:   InChI=1/C21H18FN3S/c1-15-5-4-6-16(11-15)13-25-20-12-23-10-9-19(20)24-21(25)26-14-17-7-2-3-8-18(17)22/h2-12H,13-14H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.5281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.468 g/mol  logS: -6.3439  SlogP: 5.17132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0935565  Sterimol/B1: 2.3566  Sterimol/B2: 3.42363  Sterimol/B3: 4.81705
  Sterimol/B4: 9.51137  Sterimol/L: 15.7826 
 
 Surface and Volume Properties
  Accessible surface: 588.511  Positive charged surface: 356.891  Negative charged surface: 231.62  Volume: 353.5
  Hydrophobic surface: 480.667  Hydrophilic surface: 107.844
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs00965874
CHEMDIV-ZINC04914559