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PUBCHEM-ZINC05486842

 MMsINC code: MMs03283326
Type: Ionized
Formula: C17H19N2S+
SMILES:   S(CC[NH+](C)C)c1c2c(nc3c1cccc3)cccc2
InChI:   InChI=1/C17H18N2S/c1-19(2)11-12-20-17-13-7-3-5-9-15(13)18-16-10-6-4-8-14(16)17/h3-10H,11-12H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.2819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.419 g/mol  logS: -4.715  SlogP: 2.6246  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0793879  Sterimol/B1: 2.31585  Sterimol/B2: 4.75467  Sterimol/B3: 5.14952
  Sterimol/B4: 7.52478  Sterimol/L: 13.5716 
 
 Surface and Volume Properties
  Accessible surface: 540.739  Positive charged surface: 364.363  Negative charged surface: 169.269  Volume: 290.25
  Hydrophobic surface: 432.867  Hydrophilic surface: 107.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs03283325
PUBCHEM-ZINC05486842