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PHARMEK-ZINC01838152

 MMsINC code: MMs02622796
Type: Neutral
Formula: C29H28N2O8S
SMILES:   S(=O)(=O)(NCCCCCC(Oc1cc2OC(C)=C(C(=O)c2cc1)c1ccc([N+](=O)[O-
])cc1)=O)c1ccc(cc1)C
InChI:   InChI=1/C29H28N2O8S/c1-19-7-14-24(15-8-19)40(36,37)30-17-5-3-4-6-27(32)39-23-13-16-25-26(18-23)38-20(2)28(29(25)33)21-9-11-22(12-10-21)31(34)35/h7-16,18,30H,3-6,17H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 564.615 g/mol  logS: -8.2953  SlogP: 5.35382  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.032639  Sterimol/B1: 2.45891  Sterimol/B2: 2.78296  Sterimol/B3: 6.3057
  Sterimol/B4: 7.22471  Sterimol/L: 28.9032 
 
 Surface and Volume Properties
  Accessible surface: 907.454  Positive charged surface: 491.377  Negative charged surface: 416.077  Volume: 504
  Hydrophobic surface: 677.51  Hydrophilic surface: 229.944
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.