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ENAMINE-ZINC03204252

 MMsINC code: MMs01305312
Type: Neutral
Formula: C22H26F3N3O4S
SMILES:   S(=O)(=O)(N(CC)CC)c1cc(ccc1)C(=O)Nc1cc(ccc1N1CCOCC1)C(F)(F)F
InChI:   InChI=1/C22H26F3N3O4S/c1-3-28(4-2)33(30,31)18-7-5-6-16(14-18)21(29)26-19-15-17(22(23,24)25)8-9-20(19)27-10-12-32-13-11-27/h5-9,14-15H,3-4,10-13H2,1-2H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 485.527 g/mol  logS: -5.19829  SlogP: 4.1363  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0877272  Sterimol/B1: 2.31651  Sterimol/B2: 5.90127  Sterimol/B3: 6.09008
  Sterimol/B4: 6.15761  Sterimol/L: 17.1929 
 
 Surface and Volume Properties
  Accessible surface: 718.884  Positive charged surface: 411.234  Negative charged surface: 307.651  Volume: 418.375
  Hydrophobic surface: 470.735  Hydrophilic surface: 248.149
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.