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ENAMINE-ZINC02645038

 MMsINC code: MMs01271516
Type: Neutral
Formula: C21H27FN2O5S
SMILES:   S(=O)(=O)(N(CCC(C)C)CC(=O)Nc1cc(OC)cc(OC)c1)c1ccccc1F
InChI:   InChI=1/C21H27FN2O5S/c1-15(2)9-10-24(30(26,27)20-8-6-5-7-19(20)22)14-21(25)23-16-11-17(28-3)13-18(12-16)29-4/h5-8,11-13,15H,9-10,14H2,1-4H3,(H,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.0047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.52 g/mol  logS: -5.25003  SlogP: 3.5184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10347  Sterimol/B1: 2.37833  Sterimol/B2: 2.86446  Sterimol/B3: 6.53501
  Sterimol/B4: 9.34485  Sterimol/L: 16.8311 
 
 Surface and Volume Properties
  Accessible surface: 690.438  Positive charged surface: 472.924  Negative charged surface: 217.515  Volume: 398.875
  Hydrophobic surface: 550.211  Hydrophilic surface: 140.227
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.