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ENAMINE-ZINC06947144

 MMsINC code: MMs01716284
Type: Neutral
Formula: C16H19BrN2O3S
SMILES:   Brc1cc(S(=O)(=O)N2CCn3c(ccc3)C2C)c(OCC)cc1
InChI:   InChI=1/C16H19BrN2O3S/c1-3-22-15-7-6-13(17)11-16(15)23(20,21)19-10-9-18-8-4-5-14(18)12(19)2/h4-8,11-12H,3,9-10H2,1-2H3/t12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.309 g/mol  logS: -3.50052  SlogP: 3.7767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.364977  Sterimol/B1: 2.26384  Sterimol/B2: 4.06591  Sterimol/B3: 5.68855
  Sterimol/B4: 10.1454  Sterimol/L: 11.1867 
 
 Surface and Volume Properties
  Accessible surface: 554.455  Positive charged surface: 270.869  Negative charged surface: 283.585  Volume: 324.625
  Hydrophobic surface: 439.596  Hydrophilic surface: 114.859
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.