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KEYORGANICS-ZINC01392067

 MMsINC code: MMs02100416
Type: Neutral
Formula: C26H23FN2O4S
SMILES:   S(=O)(=O)(Cc1cc(F)ccc1)c1nc(c(n1CC(OCC)=O)-c1ccccc1)-c1ccccc
1
InChI:   InChI=1/C26H23FN2O4S/c1-2-33-23(30)17-29-25(21-13-7-4-8-14-21)24(20-11-5-3-6-12-20)28-26(29)34(31,32)18-19-10-9-15-22(27)16-19/h3-16H,2,17-18H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.87 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 478.544 g/mol  logS: -8.21416  SlogP: 5.426  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0585648  Sterimol/B1: 2.16218  Sterimol/B2: 2.93094  Sterimol/B3: 4.47477
  Sterimol/B4: 11.4907  Sterimol/L: 17.3633 
 
 Surface and Volume Properties
  Accessible surface: 729.264  Positive charged surface: 397.876  Negative charged surface: 331.388  Volume: 434
  Hydrophobic surface: 630.172  Hydrophilic surface: 99.092
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.