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ASINEX-ZINC00914097

 MMsINC code: MMs00217377
Type: Neutral
Formula: C26H25N3O5S
SMILES:   S(=O)(=O)(N(CC1=Cc2cc(ccc2NC1=O)CC)Cc1cccnc1)c1ccc(cc1)C(OC)
=O
InChI:   InChI=1/C26H25N3O5S/c1-3-18-6-11-24-21(13-18)14-22(25(30)28-24)17-29(16-19-5-4-12-27-15-19)35(32,33)23-9-7-20(8-10-23)26(31)34-2/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)=82.3817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 491.568 g/mol  logS: -5.81331  SlogP: 3.92357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0828166  Sterimol/B1: 3.9327  Sterimol/B2: 4.45301  Sterimol/B3: 4.49382
  Sterimol/B4: 6.27079  Sterimol/L: 18.2315 
 
 Surface and Volume Properties
  Accessible surface: 671.208  Positive charged surface: 425.689  Negative charged surface: 245.519  Volume: 450.875
  Hydrophobic surface: 504.301  Hydrophilic surface: 166.907
 
 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.