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PUBCHEM-ZINC03075976

 MMsINC code: MMs02990190
Type: Neutral
Formula: C22H26NO6PS
SMILES:   S(=O)(=O)(NC1(P(OCCC)(OCCC)=O)C=CC(=O)c2c1cccc2)c1ccccc1
InChI:   InChI=1/C22H26NO6PS/c1-3-16-28-30(25,29-17-4-2)22(23-31(26,27)18-10-6-5-7-11-18)15-14-21(24)19-12-8-9-13-20(19)22/h5-15,23H,3-4,16-17H2,1-2H3/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.2983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.491 g/mol  logS: -5.08509  SlogP: 3.858  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.145826  Sterimol/B1: 2.4987  Sterimol/B2: 4.43346  Sterimol/B3: 5.59401
  Sterimol/B4: 11.7218  Sterimol/L: 15.5287 
 
 Surface and Volume Properties
  Accessible surface: 690.784  Positive charged surface: 412.357  Negative charged surface: 278.427  Volume: 412.875
  Hydrophobic surface: 528.408  Hydrophilic surface: 162.376
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.