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ENAMINE-ZINC03180131

 MMsINC code: MMs01297314
Type: Neutral
Formula: C24H26N2O2S
SMILES:   s1cccc1C(N1CCOCC1)CNC(=O)C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C24H26N2O2S/c27-24(23(19-8-3-1-4-9-19)20-10-5-2-6-11-20)25-18-21(22-12-7-17-29-22)26-13-15-28-16-14-26/h1-12,17,21,23H,13-16,18H2,(H,25,27)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.55 g/mol  logS: -4.99888  SlogP: 4.1652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.199874  Sterimol/B1: 2.51561  Sterimol/B2: 3.44713  Sterimol/B3: 5.99826
  Sterimol/B4: 9.21488  Sterimol/L: 15.6025 
 
 Surface and Volume Properties
  Accessible surface: 650.841  Positive charged surface: 441.455  Negative charged surface: 209.386  Volume: 398.625
  Hydrophobic surface: 616.29  Hydrophilic surface: 34.551
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01297315
ENAMINE-ZINC03180131