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ASINEX-ZINC01325345

 MMsINC code: MMs00234908
Type: Neutral
Formula: C21H25N3O4S
SMILES:   s1cccc1C(=O)N1CCN(CC1)C(=O)C(NC(=O)C)Cc1ccccc1OC
InChI:   InChI=1/C21H25N3O4S/c1-15(25)22-17(14-16-6-3-4-7-18(16)28-2)20(26)23-9-11-24(12-10-23)21(27)19-8-5-13-29-19/h3-8,13,17H,9-12,14H2,1-2H3,(H,22,25)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.514 g/mol  logS: -3.50679  SlogP: 1.78847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0456012  Sterimol/B1: 2.5467  Sterimol/B2: 2.74228  Sterimol/B3: 4.23657
  Sterimol/B4: 8.67304  Sterimol/L: 16.9555 
 
 Surface and Volume Properties
  Accessible surface: 649.108  Positive charged surface: 402.986  Negative charged surface: 246.122  Volume: 385.875
  Hydrophobic surface: 558.624  Hydrophilic surface: 90.484
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.