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PUBCHEM-ZINC02645241

 MMsINC code: MMs02908231
Type: Neutral
Formula: C25H25FN2O6S
SMILES:   S(=O)(=O)(N1CCOCC1)c1ccc(cc1)C(OCC(=O)c1cc(n(c1C)-c1ccc(F)cc
1)C)=O
InChI:   InChI=1/C25H25FN2O6S/c1-17-15-23(18(2)28(17)21-7-5-20(26)6-8-21)24(29)16-34-25(30)19-3-9-22(10-4-19)35(31,32)27-11-13-33-14-12-27/h3-10,15H,11-14,16H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 500.547 g/mol  logS: -5.15375  SlogP: 3.29384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0236754  Sterimol/B1: 2.41989  Sterimol/B2: 2.56234  Sterimol/B3: 5.12507
  Sterimol/B4: 7.24077  Sterimol/L: 23.8584 
 
 Surface and Volume Properties
  Accessible surface: 776.668  Positive charged surface: 459.042  Negative charged surface: 317.626  Volume: 445.75
  Hydrophobic surface: 637.089  Hydrophilic surface: 139.579
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.