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PUBCHEM-ZINC02938773

 MMsINC code: MMs02962977
Type: Neutral
Formula: C25H28N2O5S
SMILES:   S(=O)(=O)(NC(CC(=O)NCCc1ccccc1)c1ccc(OC)cc1)c1ccc(OC)cc1
InChI:   InChI=1/C25H28N2O5S/c1-31-21-10-8-20(9-11-21)24(18-25(28)26-17-16-19-6-4-3-5-7-19)27-33(29,30)23-14-12-22(32-2)13-15-23/h3-15,24,27H,16-18H2,1-2H3,(H,26,28)/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.8357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.574 g/mol  logS: -4.97538  SlogP: 3.56787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0668661  Sterimol/B1: 2.22075  Sterimol/B2: 4.24271  Sterimol/B3: 4.45842
  Sterimol/B4: 8.64614  Sterimol/L: 21.2613 
 
 Surface and Volume Properties
  Accessible surface: 756.3  Positive charged surface: 505.801  Negative charged surface: 250.5  Volume: 442.125
  Hydrophobic surface: 629.294  Hydrophilic surface: 127.006
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.