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ASINEX-ZINC00918363

MMsINC code: MMs00219837

Type: Neutral
Formula: C25H28N2O7S
SMILES:   S(=O)(=O)(N(CC1=Cc2cc(OC)ccc2NC1=O)CC1OCCC1)c1ccc(cc1)C(OCC)
=O
InChI:   InChI=1/C25H28N2O7S/c1-3-33-25(29)17-6-9-22(10-7-17)35(30,31)27(16-21-5-4-12-34-21)15-19-13-18-14-20(32-2)8-11-23(18)26-24(19)28/h6-11,13-14,21H,3-5,12,15-16H2,1-2H3,(H,26,28)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=115.94 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 500.572 g/mol  logS: -5.38702  SlogP: 3.0773  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0448947  Sterimol/B1: 2.3326  Sterimol/B2: 2.39087  Sterimol/B3: 6.15306
  Sterimol/B4: 9.58146  Sterimol/L: 22.8195 
 
 Surface and Volume Properties
  Accessible surface: 761.273  Positive charged surface: 520.78  Negative charged surface: 240.493  Volume: 449.375
  Hydrophobic surface: 589.638  Hydrophilic surface: 171.635
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.