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ENAMINE-ZINC03539267

 MMsINC code: MMs01498178
Type: Neutral
Formula: C21H23F3N3O3S+
SMILES:   S(=O)(=O)(N1CC[NH+](CC1)C(C(=O)Nc1ccc(F)c(F)c1F)C)\C=C\c1ccc
cc1
InChI:   InChI=1/C21H22F3N3O3S/c1-15(21(28)25-18-8-7-17(22)19(23)20(18)24)26-10-12-27(13-11-26)31(29,30)14-9-16-5-3-2-4-6-16/h2-9,14-15H,10-13H2,1H3,(H,25,28)/p+1/b14-9+/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.9075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.493 g/mol  logS: -4.74597  SlogP: 1.6321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130155  Sterimol/B1: 2.25725  Sterimol/B2: 2.28808  Sterimol/B3: 5.81439
  Sterimol/B4: 10.8244  Sterimol/L: 15.5718 
 
 Surface and Volume Properties
  Accessible surface: 644.718  Positive charged surface: 355.045  Negative charged surface: 289.673  Volume: 396.125
  Hydrophobic surface: 529.484  Hydrophilic surface: 115.234
 
 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


MMs01498179
ENAMINE-ZINC03539267