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CHEMDIV-ZINC04571324

 MMsINC code: MMs00938074
Type: Neutral
Formula: C22H29N3O2S
SMILES:   s1cccc1CN(C(=O)c1ncccc1)C(CC)(C(=O)NC1CCCCC1)C
InChI:   InChI=1/C22H29N3O2S/c1-3-22(2,21(27)24-17-10-5-4-6-11-17)25(16-18-12-9-15-28-18)20(26)19-13-7-8-14-23-19/h7-9,12-15,17H,3-6,10-11,16H2,1-2H3,(H,24,27)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=178.653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.559 g/mol  logS: -4.39427  SlogP: 4.6695  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.262565  Sterimol/B1: 2.63937  Sterimol/B2: 4.37759  Sterimol/B3: 5.80744
  Sterimol/B4: 7.03076  Sterimol/L: 15.5408 
 
 Surface and Volume Properties
  Accessible surface: 611.099  Positive charged surface: 409.103  Negative charged surface: 201.996  Volume: 387.125
  Hydrophobic surface: 539.685  Hydrophilic surface: 71.414
 
 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.