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CHEMDIV-ZINC04914263

 MMsINC code: MMs00965759
Type: Neutral
Formula: C22H21FN3S+
SMILES:   S(Cc1ccc(F)cc1)c1[nH+]c2c(n1Cc1cc(ccc1C)C)cncc2
InChI:   InChI=1/C22H20FN3S/c1-15-3-4-16(2)18(11-15)13-26-21-12-24-10-9-20(21)25-22(26)27-14-17-5-7-19(23)8-6-17/h3-12H,13-14H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.9004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.495 g/mol  logS: -6.81782  SlogP: 5.47974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.2236  Sterimol/B1: 2.1563  Sterimol/B2: 4.29338  Sterimol/B3: 7.71295
  Sterimol/B4: 8.32561  Sterimol/L: 15.3994 
 
 Surface and Volume Properties
  Accessible surface: 642.551  Positive charged surface: 391.327  Negative charged surface: 251.223  Volume: 368.5
  Hydrophobic surface: 532.794  Hydrophilic surface: 109.757
 
 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


MMs00965760
CHEMDIV-ZINC04914263