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CHEMDIV-ZINC03625969

 MMsINC code: MMs00911905
Type: Neutral
Formula: C22H30N2O2S2
SMILES:   s1cccc1CC(=O)N(Cc1sccc1)C(CC)(C(=O)NC1CCCCC1)C
InChI:   InChI=1/C22H30N2O2S2/c1-3-22(2,21(26)23-17-9-5-4-6-10-17)24(16-19-12-8-14-28-19)20(25)15-18-11-7-13-27-18/h7-8,11-14,17H,3-6,9-10,15-16H2,1-2H3,(H,23,26)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.626 g/mol  logS: -5.36763  SlogP: 5.26487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.076722  Sterimol/B1: 2.54305  Sterimol/B2: 2.73934  Sterimol/B3: 4.80853
  Sterimol/B4: 9.56501  Sterimol/L: 18.4032 
 
 Surface and Volume Properties
  Accessible surface: 657.971  Positive charged surface: 393.331  Negative charged surface: 264.64  Volume: 405.875
  Hydrophobic surface: 598.766  Hydrophilic surface: 59.205
 
 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.