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CHEMDIV-ZINC04914429

 MMsINC code: MMs00965813
Type: Neutral
Formula: C22H21FN3S+
SMILES:   S(Cc1cc(ccc1C)C)c1[nH+]c2c(n1Cc1cc(F)ccc1)cncc2
InChI:   InChI=1/C22H20FN3S/c1-15-6-7-16(2)18(10-15)14-27-22-25-20-8-9-24-12-21(20)26(22)13-17-4-3-5-19(23)11-17/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)=47.1043 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: 0.0843664  Sterimol/B1: 3.09761  Sterimol/B2: 4.1706  Sterimol/B3: 4.30847
  Sterimol/B4: 9.11247  Sterimol/L: 15.3964 
 
 Surface and Volume Properties
  Accessible surface: 613.463  Positive charged surface: 383.534  Negative charged surface: 229.929  Volume: 371.625
  Hydrophobic surface: 504.911  Hydrophilic surface: 108.552
 
 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


MMs00965814
CHEMDIV-ZINC04914429