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ASINEX-ZINC00843121

 MMsINC code: MMs00188843
Type: Neutral
Formula: C28H26N2O4S
SMILES:   S(=O)(=O)(N(Cc1ccccc1)c1ccccc1C(=O)Nc1ccccc1C)c1ccc(OC)cc1
InChI:   InChI=1/C28H26N2O4S/c1-21-10-6-8-14-26(21)29-28(31)25-13-7-9-15-27(25)30(20-22-11-4-3-5-12-22)35(32,33)24-18-16-23(34-2)17-19-24/h3-19H,20H2,1-2H3,(H,29,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.01 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 486.592 g/mol  logS: -7.07104  SlogP: 5.91782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117415  Sterimol/B1: 4.05166  Sterimol/B2: 4.38943  Sterimol/B3: 4.87058
  Sterimol/B4: 7.39463  Sterimol/L: 19.2089 
 
 Surface and Volume Properties
  Accessible surface: 699.758  Positive charged surface: 424.232  Negative charged surface: 275.526  Volume: 460.5
  Hydrophobic surface: 641.777  Hydrophilic surface: 57.981
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.