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ASINEX-ZINC04965345

 MMsINC code: MMs00414394
Type: Neutral
Formula: C22H25N3O2S
SMILES:   s1c2c(nc1N1CCC(CC1)C(=O)NC(C)c1ccc(OC)cc1)cccc2
InChI:   InChI=1/C22H25N3O2S/c1-15(16-7-9-18(27-2)10-8-16)23-21(26)17-11-13-25(14-12-17)22-24-19-5-3-4-6-20(19)28-22/h3-10,15,17H,11-14H2,1-2H3,(H,23,26)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.527 g/mol  logS: -5.22606  SlogP: 4.4942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0322197  Sterimol/B1: 2.33812  Sterimol/B2: 2.46628  Sterimol/B3: 4.45098
  Sterimol/B4: 8.68312  Sterimol/L: 20.2896 
 
 Surface and Volume Properties
  Accessible surface: 690.199  Positive charged surface: 453.247  Negative charged surface: 236.952  Volume: 381.25
  Hydrophobic surface: 595.875  Hydrophilic surface: 94.324
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.