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CHEMDIV-ZINC02451691

 MMsINC code: MMs00875793
Type: Neutral
Formula: C22H19NO5S
SMILES:   s1c(C)c(-c2ccccc2)c(C(OCC)=O)c1NC(=O)c1ccccc1C(O)=O
InChI:   InChI=1/C22H19NO5S/c1-3-28-22(27)18-17(14-9-5-4-6-10-14)13(2)29-20(18)23-19(24)15-11-7-8-12-16(15)21(25)26/h4-12H,3H2,1-2H3,(H,23,24)(H,25,26)

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Potential Energy
Epot(MMFF94)=105.063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.462 g/mol  logS: -6.73799  SlogP: 4.85072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0757758  Sterimol/B1: 2.45031  Sterimol/B2: 3.14913  Sterimol/B3: 4.71528
  Sterimol/B4: 10.3859  Sterimol/L: 17.423 
 
 Surface and Volume Properties
  Accessible surface: 673.915  Positive charged surface: 385.917  Negative charged surface: 287.998  Volume: 373.875
  Hydrophobic surface: 519.935  Hydrophilic surface: 153.98
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00875794
CHEMDIV-ZINC02451691