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ENAMINE-ZINC03349468

 MMsINC code: MMs01388638
Type: Neutral
Formula: C22H28FN3O5S2
SMILES:   S(=O)(=O)(N1CCN(CC1)C(=O)C(NS(=O)(=O)c1ccc(cc1)C)C(C)C)c1cc(
F)ccc1
InChI:   InChI=1/C22H28FN3O5S2/c1-16(2)21(24-32(28,29)19-9-7-17(3)8-10-19)22(27)25-11-13-26(14-12-25)33(30,31)20-6-4-5-18(23)15-20/h4-10,15-16,21,24H,11-14H2,1-3H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 497.612 g/mol  logS: -4.64583  SlogP: 1.97012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0843588  Sterimol/B1: 2.28585  Sterimol/B2: 4.45877  Sterimol/B3: 4.61991
  Sterimol/B4: 8.16784  Sterimol/L: 18.4068 
 
 Surface and Volume Properties
  Accessible surface: 710.38  Positive charged surface: 389.58  Negative charged surface: 320.799  Volume: 433.875
  Hydrophobic surface: 533.773  Hydrophilic surface: 176.607
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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: no related molecules available.