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ASINEX-ZINC01341518

 MMsINC code: MMs00240040
Type: Neutral
Formula: C22H28N2O2S2
SMILES:   s1ccc(C)c1C(N(C(=O)Cc1sccc1)C1CC1)C(=O)NC1CCCCC1
InChI:   InChI=1/C22H28N2O2S2/c1-15-11-13-28-21(15)20(22(26)23-16-6-3-2-4-7-16)24(17-9-10-17)19(25)14-18-8-5-12-27-18/h5,8,11-13,16-17,20H,2-4,6-7,9-10,14H2,1H3,(H,23,26)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.61 g/mol  logS: -5.22429  SlogP: 4.93719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.226566  Sterimol/B1: 2.28488  Sterimol/B2: 5.40317  Sterimol/B3: 7.02127
  Sterimol/B4: 8.78882  Sterimol/L: 17.5783 
 
 Surface and Volume Properties
  Accessible surface: 679.34  Positive charged surface: 407.255  Negative charged surface: 272.085  Volume: 403
  Hydrophobic surface: 616.701  Hydrophilic surface: 62.639
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.