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ENAMINE-ZINC03284129

 MMsINC code: MMs01349620
Type: Neutral
Formula: C18H28N2O4S2
SMILES:   S(=O)(=O)(NC(CCSC)C(=O)NC1CCCCC1)c1ccc(OC)cc1
InChI:   InChI=1/C18H28N2O4S2/c1-24-15-8-10-16(11-9-15)26(22,23)20-17(12-13-25-2)18(21)19-14-6-4-3-5-7-14/h8-11,14,17,20H,3-7,12-13H2,1-2H3,(H,19,21)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.8189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.564 g/mol  logS: -4.1106  SlogP: 2.5441  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129584  Sterimol/B1: 2.04785  Sterimol/B2: 2.13204  Sterimol/B3: 5.65694
  Sterimol/B4: 10.916  Sterimol/L: 15.7399 
 
 Surface and Volume Properties
  Accessible surface: 657.807  Positive charged surface: 438.996  Negative charged surface: 218.811  Volume: 374.625
  Hydrophobic surface: 512.672  Hydrophilic surface: 145.135
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.