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PUBCHEM-ZINC02979918

 MMsINC code: MMs02972784
Type: Ionized
Formula: C23H21N2O6S-
SMILES:   S(=O)(=O)(N\N=C\c1cc(OC)c(OCc2cc(ccc2)C(=O)[O-])cc1)c1ccc(cc
1)C
InChI:   InChI=1/C23H22N2O6S/c1-16-6-9-20(10-7-16)32(28,29)25-24-14-17-8-11-21(22(13-17)30-2)31-15-18-4-3-5-19(12-18)23(26)27/h3-14,25H,15H2,1-2H3,(H,26,27)/p-1/b24-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.495 g/mol  logS: -6.08507  SlogP: 2.52492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0869277  Sterimol/B1: 1.969  Sterimol/B2: 4.27846  Sterimol/B3: 4.55765
  Sterimol/B4: 9.02625  Sterimol/L: 18.001 
 
 Surface and Volume Properties
  Accessible surface: 720.713  Positive charged surface: 390.655  Negative charged surface: 330.058  Volume: 408.625
  Hydrophobic surface: 508.441  Hydrophilic surface: 212.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 2  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: 1
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Parent related molecule:


MMs02972783
PUBCHEM-ZINC02979918