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ASINEX-ZINC00913724

 MMsINC code: MMs00217205
Type: Neutral
Formula: C26H25N3O5S
SMILES:   S(=O)(=O)(N(CC1=Cc2c(NC1=O)cc(cc2)C)Cc1cccnc1)c1ccc(cc1)C(OC
C)=O
InChI:   InChI=1/C26H25N3O5S/c1-3-34-26(31)20-8-10-23(11-9-20)35(32,33)29(16-19-5-4-12-27-15-19)17-22-14-21-7-6-18(2)13-24(21)28-25(22)30/h4-15H,3,16-17H2,1-2H3,(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.0649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 491.568 g/mol  logS: -5.6253  SlogP: 4.05972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148035  Sterimol/B1: 2.22131  Sterimol/B2: 5.00698  Sterimol/B3: 6.71106
  Sterimol/B4: 9.97317  Sterimol/L: 18.1152 
 
 Surface and Volume Properties
  Accessible surface: 745.864  Positive charged surface: 470.857  Negative charged surface: 275.007  Volume: 448.75
  Hydrophobic surface: 573.639  Hydrophilic surface: 172.225
 
 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.