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ENAMINE-ZINC03481028

 MMsINC code: MMs01466031
Type: Neutral
Formula: C26H26N2O6S
SMILES:   S(=O)(=O)(N(Cc1ccccc1)c1ccc(OC)cc1)c1cc(ccc1)C(OCC(=O)NC1CC1
)=O
InChI:   InChI=1/C26H26N2O6S/c1-33-23-14-12-22(13-15-23)28(17-19-6-3-2-4-7-19)35(31,32)24-9-5-8-20(16-24)26(30)34-18-25(29)27-21-10-11-21/h2-9,12-16,21H,10-11,17-18H2,1H3,(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 494.568 g/mol  logS: -6.04726  SlogP: 3.7925  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0354274  Sterimol/B1: 2.52472  Sterimol/B2: 3.66676  Sterimol/B3: 4.29113
  Sterimol/B4: 11.4888  Sterimol/L: 22.7222 
 
 Surface and Volume Properties
  Accessible surface: 804.014  Positive charged surface: 499.89  Negative charged surface: 304.124  Volume: 459.5
  Hydrophobic surface: 617.606  Hydrophilic surface: 186.408
 
 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.