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CHEMDIV-ZINC01056311

 MMsINC code: MMs00861868
Type: Neutral
Formula: C25H26N2O6S
SMILES:   S(=O)(=O)(N(CC(=O)Nc1ccc(cc1)C(OCC)=O)c1ccc(OC)cc1)c1ccc(cc1
)C
InChI:   InChI=1/C25H26N2O6S/c1-4-33-25(29)19-7-9-20(10-8-19)26-24(28)17-27(21-11-13-22(32-3)14-12-21)34(30,31)23-15-5-18(2)6-16-23/h5-16H,4,17H2,1-3H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.557 g/mol  logS: -6.35197  SlogP: 4.01432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155743  Sterimol/B1: 4.35817  Sterimol/B2: 4.7004  Sterimol/B3: 5.91669
  Sterimol/B4: 8.03033  Sterimol/L: 19.8693 
 
 Surface and Volume Properties
  Accessible surface: 761.904  Positive charged surface: 479.7  Negative charged surface: 282.204  Volume: 444.5
  Hydrophobic surface: 607.948  Hydrophilic surface: 153.956
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.