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CHEMBRIDGE-ZINC04723485

 MMsINC code: MMs00779791
Type: Neutral
Formula: C22H23NO4S
SMILES:   S(Cc1ccccc1)CC(NC(=O)c1ccccc1C#CC(O)(C)C)C(O)=O
InChI:   InChI=1/C22H23NO4S/c1-22(2,27)13-12-17-10-6-7-11-18(17)20(24)23-19(21(25)26)15-28-14-16-8-4-3-5-9-16/h3-11,19,27H,14-15H2,1-2H3,(H,23,24)(H,25,26)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.5466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.495 g/mol  logS: -5.64031  SlogP: 3.19181  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.207355  Sterimol/B1: 2.63619  Sterimol/B2: 3.78501  Sterimol/B3: 6.49655
  Sterimol/B4: 9.21998  Sterimol/L: 17.0281 
 
 Surface and Volume Properties
  Accessible surface: 717.736  Positive charged surface: 427.056  Negative charged surface: 290.68  Volume: 386.25
  Hydrophobic surface: 511.982  Hydrophilic surface: 205.754
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00779792
CHEMBRIDGE-ZINC04723485