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PUBCHEM-ZINC00977417

 MMsINC code: MMs02747814
Type: Neutral
Formula: C26H22N2O6S
SMILES:   S(=O)(=O)(N\N=C\c1cc(OC)c(OCc2ccc(cc2)C(O)=O)cc1)c1cc2c(cc1)
cccc2
InChI:   InChI=1/C26H22N2O6S/c1-33-25-14-19(8-13-24(25)34-17-18-6-9-21(10-7-18)26(29)30)16-27-28-35(31,32)23-12-11-20-4-2-3-5-22(20)15-23/h2-16,28H,17H2,1H3,(H,29,30)/b27-16+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 490.536 g/mol  logS: -7.22858  SlogP: 4.7044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0549557  Sterimol/B1: 2.11354  Sterimol/B2: 2.24269  Sterimol/B3: 6.37691
  Sterimol/B4: 11.2969  Sterimol/L: 20.8473 
 
 Surface and Volume Properties
  Accessible surface: 797.936  Positive charged surface: 452.3  Negative charged surface: 335.229  Volume: 440
  Hydrophobic surface: 574.194  Hydrophilic surface: 223.742
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02747815
PUBCHEM-ZINC00977417