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ENAMINE-ZINC02620599

 MMsINC code: MMs01255089
Type: Neutral
Formula: C22H27F2N3O4S
SMILES:   S(=O)(=O)(N(CC)CC)c1cc(ccc1)C(=O)NC(C(C)C)C(=O)Nc1ccc(F)cc1F
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)25-19-11-10-16(23)13-18(19)24/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)=88.4092 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: 0.0960336  Sterimol/B1: 2.50332  Sterimol/B2: 3.22796  Sterimol/B3: 6.97704
  Sterimol/B4: 7.49386  Sterimol/L: 19.9536 
 
 Surface and Volume Properties
  Accessible surface: 724.22  Positive charged surface: 400.993  Negative charged surface: 323.227  Volume: 417.875
  Hydrophobic surface: 542.199  Hydrophilic surface: 182.021
 
 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.