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KEYORGANICS-ZINC01388363

 MMsINC code: MMs02097883
Type: Ionized
Formula: C21H26F3N2OS+
SMILES:   S(CC(O)C[NH+]1CCN(CC1)c1cc(ccc1)C(F)(F)F)c1ccc(cc1)C
InChI:   InChI=1/C21H25F3N2OS/c1-16-5-7-20(8-6-16)28-15-19(27)14-25-9-11-26(12-10-25)18-4-2-3-17(13-18)21(22,23)24/h2-8,13,19,27H,9-12,14-15H2,1H3/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.512 g/mol  logS: -5.4783  SlogP: 3.18342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0245437  Sterimol/B1: 2.71664  Sterimol/B2: 3.73976  Sterimol/B3: 4.38962
  Sterimol/B4: 4.83032  Sterimol/L: 22.4619 
 
 Surface and Volume Properties
  Accessible surface: 697.853  Positive charged surface: 411.295  Negative charged surface: 286.558  Volume: 381.75
  Hydrophobic surface: 514.282  Hydrophilic surface: 183.571
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs02097882
KEYORGANICS-ZINC01388363