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ENAMINE-ZINC05938683

 MMsINC code: MMs01647749
Type: Neutral
Formula: C22H21FN2O3S
SMILES:   s1c2c(nc1C1CCCCC1C(OCC(=O)Nc1ccc(F)cc1)=O)cccc2
InChI:   InChI=1/C22H21FN2O3S/c23-14-9-11-15(12-10-14)24-20(26)13-28-22(27)17-6-2-1-5-16(17)21-25-18-7-3-4-8-19(18)29-21/h3-4,7-12,16-17H,1-2,5-6,13H2,(H,24,26)/t16-,17-/m0/s1

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Potential Energy
Epot(MMFF94)=81.9092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.485 g/mol  logS: -5.85028  SlogP: 4.8911  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0670231  Sterimol/B1: 2.39611  Sterimol/B2: 3.24762  Sterimol/B3: 4.65641
  Sterimol/B4: 10.9106  Sterimol/L: 17.6658 
 
 Surface and Volume Properties
  Accessible surface: 680.983  Positive charged surface: 404.989  Negative charged surface: 275.994  Volume: 372.375
  Hydrophobic surface: 601.302  Hydrophilic surface: 79.681
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.