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ENAMINE-ZINC02623042

 MMsINC code: MMs01256694
Type: Neutral
Formula: C25H24N2O7S
SMILES:   S(=O)(=O)(N1CCOCC1)c1ccc(NC(=O)COC(=O)c2ccccc2Oc2ccccc2)cc1
InChI:   InChI=1/C25H24N2O7S/c28-24(26-19-10-12-21(13-11-19)35(30,31)27-14-16-32-17-15-27)18-33-25(29)22-8-4-5-9-23(22)34-20-6-2-1-3-7-20/h1-13H,14-18H2,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 496.54 g/mol  logS: -5.75079  SlogP: 3.2953  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.028837  Sterimol/B1: 3.01264  Sterimol/B2: 3.53867  Sterimol/B3: 4.8259
  Sterimol/B4: 7.02379  Sterimol/L: 24.5285 
 
 Surface and Volume Properties
  Accessible surface: 794.139  Positive charged surface: 492.312  Negative charged surface: 301.827  Volume: 440.375
  Hydrophobic surface: 648.093  Hydrophilic surface: 146.046
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.