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ENAMINE-ZINC03478130

 MMsINC code: MMs01464516
Type: Neutral
Formula: C26H24N2O6S
SMILES:   S(=O)(=O)(N(CC=C)c1ccccc1)c1cc(ccc1)C(OCC(=O)Nc1ccccc1C(=O)C
)=O
InChI:   InChI=1/C26H24N2O6S/c1-3-16-28(21-11-5-4-6-12-21)35(32,33)22-13-9-10-20(17-22)26(31)34-18-25(30)27-24-15-8-7-14-23(24)19(2)29/h3-15,17H,1,16,18H2,2H3,(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 492.552 g/mol  logS: -6.30896  SlogP: 4.066  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0441456  Sterimol/B1: 3.2734  Sterimol/B2: 3.86041  Sterimol/B3: 5.69355
  Sterimol/B4: 7.58675  Sterimol/L: 21.4989 
 
 Surface and Volume Properties
  Accessible surface: 795.134  Positive charged surface: 440.823  Negative charged surface: 354.311  Volume: 450.25
  Hydrophobic surface: 593.72  Hydrophilic surface: 201.414
 
 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.