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ASINEX-ZINC05635006

 MMsINC code: MMs00441482
Type: Tautomer
Formula: C22H28O4S
SMILES:   s1ccc(C)c1C(C1C(=O)CC(CC1=O)(C)C)C1C(=O)CC(CC1=O)(C)C
InChI:   InChI=1/C22H28O4S/c1-12-6-7-27-20(12)19(17-13(23)8-21(2,3)9-14(17)24)18-15(25)10-22(4,5)11-16(18)26/h6-7,17-19H,8-11H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.528 g/mol  logS: -4.38975  SlogP: 4.28892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138134  Sterimol/B1: 2.23132  Sterimol/B2: 3.05202  Sterimol/B3: 5.65588
  Sterimol/B4: 7.57672  Sterimol/L: 15.2081 
 
 Surface and Volume Properties
  Accessible surface: 572.532  Positive charged surface: 367.451  Negative charged surface: 205.081  Volume: 368.25
  Hydrophobic surface: 444.67  Hydrophilic surface: 127.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs00441481
ASINEX-ZINC05635006