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ENAMINE-ZINC03453511

 MMsINC code: MMs01452285
Type: Neutral
Formula: C22H25FN2O5S
SMILES:   S(=O)(=O)(N1CCCCC1)c1cc(C(OCC(=O)Nc2cc(F)ccc2C)=O)c(cc1)C
InChI:   InChI=1/C22H25FN2O5S/c1-15-7-9-18(31(28,29)25-10-4-3-5-11-25)13-19(15)22(27)30-14-21(26)24-20-12-17(23)8-6-16(20)2/h6-9,12-13H,3-5,10-11,14H2,1-2H3,(H,24,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.1088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.515 g/mol  logS: -5.36012  SlogP: 3.41264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0505597  Sterimol/B1: 2.09498  Sterimol/B2: 3.19865  Sterimol/B3: 4.58365
  Sterimol/B4: 10.9656  Sterimol/L: 17.8148 
 
 Surface and Volume Properties
  Accessible surface: 722.504  Positive charged surface: 441.494  Negative charged surface: 281.009  Volume: 402
  Hydrophobic surface: 605.879  Hydrophilic surface: 116.625
 
 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.