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ENAMINE-ZINC03181627

 MMsINC code: MMs01297842
Type: Neutral
Formula: C24H22F3N3O4S
SMILES:   S(=O)(=O)(Nc1cc(ccc1)C(F)(F)F)c1cc(ccc1)C(=O)Nc1ccc(N2CCOCC2
)cc1
InChI:   InChI=1/C24H22F3N3O4S/c25-24(26,27)18-4-2-5-20(16-18)29-35(32,33)22-6-1-3-17(15-22)23(31)28-19-7-9-21(10-8-19)30-11-13-34-14-12-30/h1-10,15-16,29H,11-14H2,(H,28,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=177.154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 505.517 g/mol  logS: -6.29215  SlogP: 4.9066  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0500397  Sterimol/B1: 2.4902  Sterimol/B2: 3.9198  Sterimol/B3: 6.38439
  Sterimol/B4: 6.85493  Sterimol/L: 20.8741 
 
 Surface and Volume Properties
  Accessible surface: 740.376  Positive charged surface: 396.254  Negative charged surface: 344.122  Volume: 424.375
  Hydrophobic surface: 496.151  Hydrophilic surface: 244.225
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.