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ASINEX-ZINC01376086

 MMsINC code: MMs00250846
Type: Neutral
Formula: C24H24N2O2S
SMILES:   s1cccc1C(=O)N(C(C(=O)NC1CCCC1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C24H24N2O2S/c27-23(25-19-12-7-8-13-19)22(18-10-3-1-4-11-18)26(20-14-5-2-6-15-20)24(28)21-16-9-17-29-21/h1-6,9-11,14-17,19,22H,7-8,12-13H2,(H,25,27)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=167.168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.534 g/mol  logS: -5.95194  SlogP: 5.2905  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142441  Sterimol/B1: 2.53878  Sterimol/B2: 3.94401  Sterimol/B3: 4.99089
  Sterimol/B4: 9.68442  Sterimol/L: 16.0054 
 
 Surface and Volume Properties
  Accessible surface: 629.39  Positive charged surface: 401.822  Negative charged surface: 227.568  Volume: 389.375
  Hydrophobic surface: 583.591  Hydrophilic surface: 45.799
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.