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ENAMINE-ZINC06602517

 MMsINC code: MMs01683706
Type: Ionized
Formula: C20H24FN2O5S+
SMILES:   S(=O)(=O)(NCC([NH+]1CCOCC1)c1ccc(F)cc1)c1cc2OCCOc2cc1
InChI:   InChI=1/C20H23FN2O5S/c21-16-3-1-15(2-4-16)18(23-7-9-26-10-8-23)14-22-29(24,25)17-5-6-19-20(13-17)28-12-11-27-19/h1-6,13,18,22H,7-12,14H2/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.0865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.485 g/mol  logS: -3.70032  SlogP: 0.6271  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.270559  Sterimol/B1: 5.07171  Sterimol/B2: 5.14634  Sterimol/B3: 5.27989
  Sterimol/B4: 5.7674  Sterimol/L: 15.2507 
 
 Surface and Volume Properties
  Accessible surface: 604.21  Positive charged surface: 391.738  Negative charged surface: 212.472  Volume: 376.5
  Hydrophobic surface: 481.623  Hydrophilic surface: 122.587
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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:


MMs01683705
ENAMINE-ZINC06602517