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ENAMINE-ZINC03539014

 MMsINC code: MMs01497732
Type: Neutral
Formula: C23H23F3N3O3S+
SMILES:   S(=O)(=O)(N1CC[NH+](CC1)C(C(=O)Nc1ccc(F)c(F)c1F)C)c1cc2c(cc1
)cccc2
InChI:   InChI=1/C23H22F3N3O3S/c1-15(23(30)27-20-9-8-19(24)21(25)22(20)26)28-10-12-29(13-11-28)33(31,32)18-7-6-16-4-2-3-5-17(16)14-18/h2-9,14-15H,10-13H2,1H3,(H,27,30)/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 478.515 g/mol  logS: -6.40724  SlogP: 2.1735  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0903936  Sterimol/B1: 4.08506  Sterimol/B2: 4.51174  Sterimol/B3: 4.91589
  Sterimol/B4: 6.64961  Sterimol/L: 18.1324 
 
 Surface and Volume Properties
  Accessible surface: 684.746  Positive charged surface: 364.727  Negative charged surface: 314.612  Volume: 416.5
  Hydrophobic surface: 565.623  Hydrophilic surface: 119.123
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs01497733
ENAMINE-ZINC03539014