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CHEMBLOCK-ZINC04687026

 MMsINC code: MMs00569063
Type: Neutral
Formula: C22H23NO4S
SMILES:   S(Cc1ccccc1)CC(NC(=O)c1ccc(cc1)C#CC(O)(C)C)C(O)=O
InChI:   InChI=1/C22H23NO4S/c1-22(2,27)13-12-16-8-10-18(11-9-16)20(24)23-19(21(25)26)15-28-14-17-6-4-3-5-7-17/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)=76.9853 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: 0.0496351  Sterimol/B1: 2.35609  Sterimol/B2: 4.46383  Sterimol/B3: 5.19703
  Sterimol/B4: 9.47501  Sterimol/L: 19.4934 
 
 Surface and Volume Properties
  Accessible surface: 741.309  Positive charged surface: 429.993  Negative charged surface: 311.316  Volume: 386.75
  Hydrophobic surface: 511.42  Hydrophilic surface: 229.889
 
 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


MMs00569064
CHEMBLOCK-ZINC04687026