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ASINEX-ZINC00918273

 MMsINC code: MMs00219789
Type: Neutral
Formula: C28H28N2O7S
SMILES:   S(=O)(=O)(N(CC1=Cc2cc(OC)ccc2NC1=O)Cc1ccc(OC)cc1)c1ccc(cc1)C
(OCC)=O
InChI:   InChI=1/C28H28N2O7S/c1-4-37-28(32)20-7-12-25(13-8-20)38(33,34)30(17-19-5-9-23(35-2)10-6-19)18-22-15-21-16-24(36-3)11-14-26(21)29-27(22)31/h5-16H,4,17-18H2,1-3H3,(H,29,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 536.605 g/mol  logS: -6.51028  SlogP: 4.3735  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137768  Sterimol/B1: 2.16525  Sterimol/B2: 2.46755  Sterimol/B3: 7.29917
  Sterimol/B4: 13.1808  Sterimol/L: 20.0768 
 
 Surface and Volume Properties
  Accessible surface: 814.404  Positive charged surface: 535.196  Negative charged surface: 279.208  Volume: 487.875
  Hydrophobic surface: 636.771  Hydrophilic surface: 177.633
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.