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ENAMINE-ZINC03299000

 MMsINC code: MMs01357465
Type: Neutral
Formula: C28H30N2O6S
SMILES:   S(=O)(=O)(N(Cc1ccccc1)C)c1cc(ccc1OC)C(OCC(=O)NC1CCCc2c1cccc2
)=O
InChI:   InChI=1/C28H30N2O6S/c1-30(18-20-9-4-3-5-10-20)37(33,34)26-17-22(15-16-25(26)35-2)28(32)36-19-27(31)29-24-14-8-12-21-11-6-7-13-23(21)24/h3-7,9-11,13,15-17,24H,8,12,14,18-19H2,1-2H3,(H,29,31)/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 522.622 g/mol  logS: -6.33978  SlogP: 4.22837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0595117  Sterimol/B1: 4.79778  Sterimol/B2: 4.89867  Sterimol/B3: 5.32076
  Sterimol/B4: 7.20348  Sterimol/L: 22.9413 
 
 Surface and Volume Properties
  Accessible surface: 825.168  Positive charged surface: 529.909  Negative charged surface: 295.259  Volume: 483.625
  Hydrophobic surface: 697.818  Hydrophilic surface: 127.35
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.