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ASINEX-ZINC00891786

 MMsINC code: MMs00209862
Type: Neutral
Formula: C26H25N3O5S
SMILES:   S(=O)(=O)(N(CC1=Cc2c(NC1=O)cc(cc2C)C)Cc1cccnc1)c1ccc(cc1)C(O
C)=O
InChI:   InChI=1/C26H25N3O5S/c1-17-11-18(2)23-13-21(25(30)28-24(23)12-17)16-29(15-19-5-4-10-27-14-19)35(32,33)22-8-6-20(7-9-22)26(31)34-3/h4-14H,15-16H2,1-3H3,(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.2373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 491.568 g/mol  logS: -5.77201  SlogP: 3.97804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125768  Sterimol/B1: 2.50546  Sterimol/B2: 2.57321  Sterimol/B3: 5.79081
  Sterimol/B4: 9.39898  Sterimol/L: 17.6534 
 
 Surface and Volume Properties
  Accessible surface: 706.858  Positive charged surface: 447.504  Negative charged surface: 259.354  Volume: 447.75
  Hydrophobic surface: 545.261  Hydrophilic surface: 161.597
 
 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.