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PUBCHEM-ZINC03686098

 MMsINC code: MMs03041459
Type: Ionized
Formula: C19H19FN3S+
SMILES:   s1c2c(nc1-c1[nH]c3c(cc(F)cc3)c1CCCC[NH3+])cccc2
InChI:   InChI=1/C19H18FN3S/c20-12-8-9-15-14(11-12)13(5-3-4-10-21)18(22-15)19-23-16-6-1-2-7-17(16)24-19/h1-2,6-9,11,22H,3-5,10,21H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.446 g/mol  logS: -5.41487  SlogP: 4.14827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.054936  Sterimol/B1: 2.69182  Sterimol/B2: 3.6433  Sterimol/B3: 5.12128
  Sterimol/B4: 8.71803  Sterimol/L: 15.7332 
 
 Surface and Volume Properties
  Accessible surface: 601.475  Positive charged surface: 376.663  Negative charged surface: 219.777  Volume: 324
  Hydrophobic surface: 479.337  Hydrophilic surface: 122.138
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03041458
PUBCHEM-ZINC03686098