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PUBCHEM-ZINC02183386

 MMsINC code: MMs02882762
Type: Ionized
Formula: C28H28FN2O5S2+
SMILES:   s1c2c(ccc(OS(=O)(=O)N)c2)c(C(=O)c2ccc(OCC[NH+]3CCCCC3)cc2)c1
-c1ccc(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)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.0083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 555.671 g/mol  logS: -8.6857  SlogP: 3.9683  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0679276  Sterimol/B1: 3.43081  Sterimol/B2: 4.18887  Sterimol/B3: 4.85543
  Sterimol/B4: 9.21371  Sterimol/L: 22.3 
 
 Surface and Volume Properties
  Accessible surface: 850.57  Positive charged surface: 512.126  Negative charged surface: 335.935  Volume: 496.875
  Hydrophobic surface: 658.349  Hydrophilic surface: 192.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02882761
PUBCHEM-ZINC02183386