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PUBCHEM-ZINC06904174

 MMsINC code: MMs03894894
Type: Neutral
Formula: C26H28N2O4S2
SMILES:   s1cccc1C(N(C(=O)Cc1sccc1)c1cc(ccc1)C(OC)=O)C(=O)NC1CCCCC1
InChI:   InChI=1/C26H28N2O4S2/c1-32-26(31)18-8-5-11-20(16-18)28(23(29)17-21-12-6-14-33-21)24(22-13-7-15-34-22)25(30)27-19-9-3-2-4-10-19/h5-8,11-16,19,24H,2-4,9-10,17H2,1H3,(H,27,30)/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 496.652 g/mol  logS: -6.71703  SlogP: 5.45757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19351  Sterimol/B1: 2.45804  Sterimol/B2: 4.68318  Sterimol/B3: 6.62411
  Sterimol/B4: 10.4117  Sterimol/L: 19.2367 
 
 Surface and Volume Properties
  Accessible surface: 783.159  Positive charged surface: 486.541  Negative charged surface: 296.617  Volume: 462.125
  Hydrophobic surface: 722.785  Hydrophilic surface: 60.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.