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CHEMBRIDGE-ZINC04691612

 MMsINC code: MMs00777278
Type: Neutral
Formula: C22H28N2O2S2
SMILES:   S(CC(=O)NC(C)c1ccccc1)CCSCC(=O)NC(C)c1ccccc1
InChI:   InChI=1/C22H28N2O2S2/c1-17(19-9-5-3-6-10-19)23-21(25)15-27-13-14-28-16-22(26)24-18(2)20-11-7-4-8-12-20/h3-12,17-18H,13-16H2,1-2H3,(H,23,25)(H,24,26)/t17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.6006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.61 g/mol  logS: -6.10966  SlogP: 4.3986  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0255303  Sterimol/B1: 2.0744  Sterimol/B2: 2.99789  Sterimol/B3: 5.57688
  Sterimol/B4: 5.72333  Sterimol/L: 25.4846 
 
 Surface and Volume Properties
  Accessible surface: 781.225  Positive charged surface: 474.138  Negative charged surface: 307.086  Volume: 411.75
  Hydrophobic surface: 606.5  Hydrophilic surface: 174.725
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.