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MDPI-ZINC04701079

 MMsINC code: MMs02187546
Type: Neutral
Formula: C23H18N2O5S
SMILES:   S(O)(=O)(=O)c1ccccc1\N=C(\C)/C=1C(=O)N(c2c(cccc2)C=1O)c1cccc
c1
InChI:   InChI=1/C23H18N2O5S/c1-15(24-18-12-6-8-14-20(18)31(28,29)30)21-22(26)17-11-5-7-13-19(17)25(23(21)27)16-9-3-2-4-10-16/h2-14,26H,1H3,(H,28,29,30)/b24-15+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.472 g/mol  logS: -5.92414  SlogP: 4.1076  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0835858  Sterimol/B1: 2.22832  Sterimol/B2: 5.00311  Sterimol/B3: 5.51668
  Sterimol/B4: 6.66538  Sterimol/L: 16.034 
 
 Surface and Volume Properties
  Accessible surface: 655.851  Positive charged surface: 338.263  Negative charged surface: 317.588  Volume: 379.125
  Hydrophobic surface: 507.566  Hydrophilic surface: 148.285
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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: 1
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Ions/Tautomers related molecules


MMs02187547
MDPI-ZINC04701079