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ENAMINE-ZINC03415451

 MMsINC code: MMs01428467
Type: Neutral
Formula: C22H27F3N3O3S+
SMILES:   S(=O)(=O)(N1CC[NH+](CC1)C(C(=O)N(Cc1ccccc1)C)C)c1ccccc1C(F)(
F)F
InChI:   InChI=1/C22H26F3N3O3S/c1-17(21(29)26(2)16-18-8-4-3-5-9-18)27-12-14-28(15-13-27)32(30,31)20-11-7-6-10-19(20)22(23,24)25/h3-11,17H,12-16H2,1-2H3/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.6265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.536 g/mol  logS: -4.53902  SlogP: 2.2196  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146315  Sterimol/B1: 2.35106  Sterimol/B2: 3.09534  Sterimol/B3: 5.64054
  Sterimol/B4: 10.224  Sterimol/L: 15.8829 
 
 Surface and Volume Properties
  Accessible surface: 654.954  Positive charged surface: 369.157  Negative charged surface: 285.796  Volume: 420.75
  Hydrophobic surface: 467.8  Hydrophilic surface: 187.154
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01428468
ENAMINE-ZINC03415451