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PUBCHEM-ZINC02183386

 MMsINC code: MMs02882761
Type: Neutral
Formula: C28H27FN2O5S2
SMILES:   s1c2c(ccc(OS(=O)(=O)N)c2)c(C(=O)c2ccc(OCCN3CCCCC3)cc2)c1-c1c
cc(F)cc1
InChI:   InChI=1/C28H27FN2O5S2/c29-21-8-4-20(5-9-21)28-26(24-13-12-23(18-25(24)37-28)36-38(30,33)34)27(32)19-6-10-22(11-7-19)35-17-16-31-14-2-1-3-15-31/h4-13,18H,1-3,14-17H2,(H2,30,33,34)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 554.663 g/mol  logS: -8.71009  SlogP: 5.3854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102956  Sterimol/B1: 3.6494  Sterimol/B2: 4.52651  Sterimol/B3: 4.87208
  Sterimol/B4: 10.2869  Sterimol/L: 20.1739 
 
 Surface and Volume Properties
  Accessible surface: 837.727  Positive charged surface: 482.027  Negative charged surface: 352.448  Volume: 488.5
  Hydrophobic surface: 668.781  Hydrophilic surface: 168.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02882762
PUBCHEM-ZINC02183386