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PUBCHEM-ZINC06713161

 MMsINC code: MMs03847276
Type: Ionized
Formula: C20H24F3N2S+
SMILES:   S(CC)c1ccc(cc1)C[NH+]1CCN(CC1)c1cc(ccc1)C(F)(F)F
InChI:   InChI=1/C20H23F3N2S/c1-2-26-19-8-6-16(7-9-19)15-24-10-12-25(13-11-24)18-5-3-4-17(14-18)20(21,22)23/h3-9,14H,2,10-13,15H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.486 g/mol  logS: -5.50769  SlogP: 4.3004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0834216  Sterimol/B1: 2.65925  Sterimol/B2: 2.74666  Sterimol/B3: 5.50084
  Sterimol/B4: 7.37831  Sterimol/L: 18.9146 
 
 Surface and Volume Properties
  Accessible surface: 655.892  Positive charged surface: 391.561  Negative charged surface: 264.331  Volume: 362.875
  Hydrophobic surface: 471.747  Hydrophilic surface: 184.145
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs03847275
PUBCHEM-ZINC06713161