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ASINEX-ZINC00914951

 MMsINC code: MMs00217838
Type: Neutral
Formula: C28H28N2O6S
SMILES:   S(=O)(=O)(N(CC1=Cc2cc(C)c(cc2NC1=O)C)Cc1ccc(OC)cc1)c1ccc(cc1
)C(OC)=O
InChI:   InChI=1/C28H28N2O6S/c1-18-13-22-15-23(27(31)29-26(22)14-19(18)2)17-30(16-20-5-9-24(35-3)10-6-20)37(33,34)25-11-7-21(8-12-25)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)=106.038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 520.606 g/mol  logS: -7.08053  SlogP: 4.59164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0648981  Sterimol/B1: 2.99806  Sterimol/B2: 3.98612  Sterimol/B3: 5.02639
  Sterimol/B4: 7.47463  Sterimol/L: 20.0094 
 
 Surface and Volume Properties
  Accessible surface: 750.948  Positive charged surface: 477.016  Negative charged surface: 273.932  Volume: 478.875
  Hydrophobic surface: 595.836  Hydrophilic surface: 155.112
 
 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.