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ENAMINE-ZINC03301552

 MMsINC code: MMs01358858
Type: Neutral
Formula: C21H24BrNO5S
SMILES:   Brc1ccc(OCCOC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1
InChI:   InChI=1/C21H24BrNO5S/c22-18-7-9-19(10-8-18)27-15-16-28-21(24)17-5-11-20(12-6-17)29(25,26)23-13-3-1-2-4-14-23/h5-12H,1-4,13-16H2

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Potential Energy
Epot(MMFF94)=84.8776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.395 g/mol  logS: -5.5712  SlogP: 4.2496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0340224  Sterimol/B1: 2.51347  Sterimol/B2: 3.09824  Sterimol/B3: 4.49144
  Sterimol/B4: 9.12217  Sterimol/L: 20.9657 
 
 Surface and Volume Properties
  Accessible surface: 722.138  Positive charged surface: 398.648  Negative charged surface: 323.49  Volume: 402.375
  Hydrophobic surface: 634.865  Hydrophilic surface: 87.273
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.