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ASINEX-ZINC00793112

 MMsINC code: MMs00165674
Type: Neutral
Formula: C23H26N2O6S
SMILES:   S(=O)(=O)(N(CC)CC)c1ccc(NC(=O)COc2cc3OC(=O)C(C)=C(c3cc2)C)cc
1
InChI:   InChI=1/C23H26N2O6S/c1-5-25(6-2)32(28,29)19-10-7-17(8-11-19)24-22(26)14-30-18-9-12-20-15(3)16(4)23(27)31-21(20)13-18/h7-13H,5-6,14H2,1-4H3,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.535 g/mol  logS: -5.73314  SlogP: 3.447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0220167  Sterimol/B1: 2.45991  Sterimol/B2: 2.6812  Sterimol/B3: 5.07673
  Sterimol/B4: 6.72205  Sterimol/L: 23.2409 
 
 Surface and Volume Properties
  Accessible surface: 736.059  Positive charged surface: 439.532  Negative charged surface: 296.528  Volume: 417.625
  Hydrophobic surface: 529.562  Hydrophilic surface: 206.497
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: no related molecules available.