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ENAMINE-ZINC03544696

 MMsINC code: MMs01500114
Type: Neutral
Formula: C24H28N2O5S
SMILES:   S(=O)(=O)(N1CCCCCC1)c1ccc(cc1)C(OC(C(=O)N1CCc2c1cccc2)C)=O
InChI:   InChI=1/C24H28N2O5S/c1-18(23(27)26-17-14-19-8-4-5-9-22(19)26)31-24(28)20-10-12-21(13-11-20)32(29,30)25-15-6-2-3-7-16-25/h4-5,8-13,18H,2-3,6-7,14-17H2,1H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.25 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.563 g/mol  logS: -5.03761  SlogP: 3.38587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0352065  Sterimol/B1: 2.40983  Sterimol/B2: 2.9411  Sterimol/B3: 5.05864
  Sterimol/B4: 8.26825  Sterimol/L: 21.5185 
 
 Surface and Volume Properties
  Accessible surface: 727.288  Positive charged surface: 449.093  Negative charged surface: 278.194  Volume: 422
  Hydrophobic surface: 605.92  Hydrophilic surface: 121.368
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.