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ASINEX-ZINC00917896

 MMsINC code: MMs00219567
Type: Neutral
Formula: C27H26N2O6S
SMILES:   S(=O)(=O)(N(CC1=Cc2c(NC1=O)cc(OC)cc2)Cc1ccc(OC)cc1)c1ccc(cc1
)C(=O)C
InChI:   InChI=1/C27H26N2O6S/c1-18(30)20-7-12-25(13-8-20)36(32,33)29(16-19-4-9-23(34-2)10-5-19)17-22-14-21-6-11-24(35-3)15-26(21)28-27(22)31/h4-15H,16-17H2,1-3H3,(H,28,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 506.579 g/mol  logS: -6.11361  SlogP: 4.3994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116819  Sterimol/B1: 2.11963  Sterimol/B2: 2.48279  Sterimol/B3: 6.50506
  Sterimol/B4: 12.7545  Sterimol/L: 18.785 
 
 Surface and Volume Properties
  Accessible surface: 755.802  Positive charged surface: 478.573  Negative charged surface: 277.228  Volume: 461.125
  Hydrophobic surface: 596.573  Hydrophilic surface: 159.229
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.