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ENAMINE-ZINC03371075

 MMsINC code: MMs01401859
Type: Neutral
Formula: C22H27F2N3O4S
SMILES:   S(=O)(=O)(N(CC)CC)c1cc(ccc1)C(=O)NC(C(C)C)C(=O)Nc1cc(F)c(F)c
c1
InChI:   InChI=1/C22H27F2N3O4S/c1-5-27(6-2)32(30,31)17-9-7-8-15(12-17)21(28)26-20(14(3)4)22(29)25-16-10-11-18(23)19(24)13-16/h7-14,20H,5-6H2,1-4H3,(H,25,29)(H,26,28)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.6239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.537 g/mol  logS: -5.41613  SlogP: 3.3884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.097749  Sterimol/B1: 2.5078  Sterimol/B2: 3.39986  Sterimol/B3: 6.99676
  Sterimol/B4: 7.51843  Sterimol/L: 19.7613 
 
 Surface and Volume Properties
  Accessible surface: 727.824  Positive charged surface: 403.675  Negative charged surface: 324.15  Volume: 415.75
  Hydrophobic surface: 547.832  Hydrophilic surface: 179.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.