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ENAMINE-ZINC03347806

 MMsINC code: MMs01387494
Type: Ionized
Formula: C26H29FN3O4S+
SMILES:   S(=O)(=O)(Nc1cc(ccc1)C(=O)NCC([NH+]1CCOCC1)c1ccc(F)cc1)c1ccc
(cc1)C
InChI:   InChI=1/C26H28FN3O4S/c1-19-5-11-24(12-6-19)35(32,33)29-23-4-2-3-21(17-23)26(31)28-18-25(30-13-15-34-16-14-30)20-7-9-22(27)10-8-20/h2-12,17,25,29H,13-16,18H2,1H3,(H,28,31)/p+1/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.2034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 498.599 g/mol  logS: -5.89463  SlogP: 2.41662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119983  Sterimol/B1: 2.30952  Sterimol/B2: 2.58059  Sterimol/B3: 6.90992
  Sterimol/B4: 8.72159  Sterimol/L: 16.9303 
 
 Surface and Volume Properties
  Accessible surface: 773.096  Positive charged surface: 479.641  Negative charged surface: 293.455  Volume: 462.5
  Hydrophobic surface: 644.082  Hydrophilic surface: 129.014
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs01387493
ENAMINE-ZINC03347806