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PUBCHEM-ZINC02056258

 MMsINC code: MMs02867106
Type: Neutral
Formula: C26H29N3O6S
SMILES:   S(=O)(=O)(N(CC(=O)N\N=C\c1ccc(OC)cc1OC)c1ccc(cc1)C)c1ccc(OCC
)cc1
InChI:   InChI=1/C26H29N3O6S/c1-5-35-22-12-14-24(15-13-22)36(31,32)29(21-9-6-19(2)7-10-21)18-26(30)28-27-17-20-8-11-23(33-3)16-25(20)34-4/h6-17H,5,18H2,1-4H3,(H,28,30)/b27-17+

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Potential Energy
Epot(MMFF94)=158.289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 511.599 g/mol  logS: -6.25428  SlogP: 3.75652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0512107  Sterimol/B1: 2.54763  Sterimol/B2: 3.55593  Sterimol/B3: 4.85512
  Sterimol/B4: 12.2138  Sterimol/L: 23.6896 
 
 Surface and Volume Properties
  Accessible surface: 841.587  Positive charged surface: 578.903  Negative charged surface: 262.684  Volume: 477.375
  Hydrophobic surface: 691.198  Hydrophilic surface: 150.389
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.