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ENAMINE-ZINC03338468

 MMsINC code: MMs01381422
Type: Neutral
Formula: C21H23FN2O6S
SMILES:   S(=O)(=O)(N1CCOCC1)c1cc(ccc1F)C(OCC(=O)Nc1ccc(cc1C)C)=O
InChI:   InChI=1/C21H23FN2O6S/c1-14-3-6-18(15(2)11-14)23-20(25)13-30-21(26)16-4-5-17(22)19(12-16)31(27,28)24-7-9-29-10-8-24/h3-6,11-12H,7-10,13H2,1-2H3,(H,23,25)

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Potential Energy
Epot(MMFF94)=96.8989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.487 g/mol  logS: -4.89745  SlogP: 2.25894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.028285  Sterimol/B1: 2.56416  Sterimol/B2: 3.30855  Sterimol/B3: 4.97218
  Sterimol/B4: 6.11739  Sterimol/L: 22.1677 
 
 Surface and Volume Properties
  Accessible surface: 721.32  Positive charged surface: 450.726  Negative charged surface: 270.594  Volume: 395.75
  Hydrophobic surface: 577.464  Hydrophilic surface: 143.856
 
 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.