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ASINEX-ZINC00914344

 MMsINC code: MMs00217496
Type: Neutral
Formula: C28H28N2O6S
SMILES:   S(=O)(=O)(N(CC1=Cc2c(NC1=O)c(C)c(cc2)C)Cc1ccc(OC)cc1)c1ccccc
1C(OC)=O
InChI:   InChI=1/C28H28N2O6S/c1-18-9-12-21-15-22(27(31)29-26(21)19(18)2)17-30(16-20-10-13-23(35-3)14-11-20)37(33,34)25-8-6-5-7-24(25)28(32)36-4/h5-15H,16-17H2,1-4H3,(H,29,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 520.606 g/mol  logS: -6.76708  SlogP: 4.59164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0863651  Sterimol/B1: 3.46901  Sterimol/B2: 3.82409  Sterimol/B3: 4.38587
  Sterimol/B4: 11.4754  Sterimol/L: 19.2531 
 
 Surface and Volume Properties
  Accessible surface: 761.935  Positive charged surface: 502.536  Negative charged surface: 259.399  Volume: 479.625
  Hydrophobic surface: 647.941  Hydrophilic surface: 113.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.