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ASINEX-ZINC00835574

 MMsINC code: MMs00186557
Type: Neutral
Formula: C24H25N3O5S2
SMILES:   S(=O)(=O)(N1CCN(S(=O)(=O)c2ccccc2)CC1C(=O)Nc1cc(ccc1)C)c1ccc
cc1
InChI:   InChI=1/C24H25N3O5S2/c1-19-9-8-10-20(17-19)25-24(28)23-18-26(33(29,30)21-11-4-2-5-12-21)15-16-27(23)34(31,32)22-13-6-3-7-14-22/h2-14,17,23H,15-16,18H2,1H3,(H,25,28)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 499.612 g/mol  logS: -5.62553  SlogP: 2.69752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.23437  Sterimol/B1: 2.79997  Sterimol/B2: 3.42928  Sterimol/B3: 6.84492
  Sterimol/B4: 9.32191  Sterimol/L: 17.2727 
 
 Surface and Volume Properties
  Accessible surface: 725.089  Positive charged surface: 401.27  Negative charged surface: 323.82  Volume: 439.5
  Hydrophobic surface: 612.832  Hydrophilic surface: 112.257
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.