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ENAMINE-ZINC03550190

 MMsINC code: MMs01503093
Type: Neutral
Formula: C19H20BrNO4S
SMILES:   Brc1ccc(OC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2)cc1
InChI:   InChI=1/C19H20BrNO4S/c20-16-8-10-17(11-9-16)25-19(22)15-6-5-7-18(14-15)26(23,24)21-12-3-1-2-4-13-21/h5-11,14H,1-4,12-13H2

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Potential Energy
Epot(MMFF94)=79.7841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.342 g/mol  logS: -5.45881  SlogP: 4.233  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0601882  Sterimol/B1: 2.49258  Sterimol/B2: 3.60929  Sterimol/B3: 4.26992
  Sterimol/B4: 8.19044  Sterimol/L: 18.917 
 
 Surface and Volume Properties
  Accessible surface: 639.627  Positive charged surface: 325.084  Negative charged surface: 314.543  Volume: 359.75
  Hydrophobic surface: 561.586  Hydrophilic surface: 78.041
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.