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CHEMDIV-ZINC04913872

 MMsINC code: MMs00965688
Type: Neutral
Formula: C21H19FN3S+
SMILES:   S(Cc1ccc(cc1)C)c1[nH+]c2c(n1Cc1cc(F)ccc1)cncc2
InChI:   InChI=1/C21H18FN3S/c1-15-5-7-16(8-6-15)14-26-21-24-19-9-10-23-12-20(19)25(21)13-17-3-2-4-18(22)11-17/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)=43.3491 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: 0.0711905  Sterimol/B1: 3.95298  Sterimol/B2: 4.33089  Sterimol/B3: 4.46589
  Sterimol/B4: 6.64259  Sterimol/L: 16.6688 
 
 Surface and Volume Properties
  Accessible surface: 598.671  Positive charged surface: 370.238  Negative charged surface: 228.433  Volume: 350.875
  Hydrophobic surface: 485.818  Hydrophilic surface: 112.853
 
 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


MMs00965689
CHEMDIV-ZINC04913872