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ASINEX-ZINC04935343

 MMsINC code: MMs00405432
Type: Neutral
Formula: C20H25N3O5S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)NCc1ccncc1)c1cc(OC)c(OC)cc1
InChI:   InChI=1/C20H25N3O5S/c1-27-18-6-5-17(12-19(18)28-2)29(25,26)23-11-3-4-16(14-23)20(24)22-13-15-7-9-21-10-8-15/h5-10,12,16H,3-4,11,13-14H2,1-2H3,(H,22,24)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.0178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.502 g/mol  logS: -2.39039  SlogP: 2.0823  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0468258  Sterimol/B1: 1.969  Sterimol/B2: 2.91641  Sterimol/B3: 5.36462
  Sterimol/B4: 8.06445  Sterimol/L: 19.8483 
 
 Surface and Volume Properties
  Accessible surface: 697.513  Positive charged surface: 513.586  Negative charged surface: 183.926  Volume: 384.5
  Hydrophobic surface: 568.843  Hydrophilic surface: 128.67
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.