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ASINEX-ZINC04471227

 MMsINC code: MMs00339054
Type: Neutral
Formula: C21H23N3O4S
SMILES:   s1cccc1\C=C(/NC(=O)c1ccccc1)\C(=O)N1CCN(CC1)C(OCC)=O
InChI:   InChI=1/C21H23N3O4S/c1-2-28-21(27)24-12-10-23(11-13-24)20(26)18(15-17-9-6-14-29-17)22-19(25)16-7-4-3-5-8-16/h3-9,14-15H,2,10-13H2,1H3,(H,22,25)/b18-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.498 g/mol  logS: -4.36298  SlogP: 2.8197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190823  Sterimol/B1: 2.16042  Sterimol/B2: 2.9452  Sterimol/B3: 6.45315
  Sterimol/B4: 11.3869  Sterimol/L: 15.4161 
 
 Surface and Volume Properties
  Accessible surface: 668.399  Positive charged surface: 419.22  Negative charged surface: 249.179  Volume: 384.625
  Hydrophobic surface: 570.408  Hydrophilic surface: 97.991
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.