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ENAMINE-ZINC03550194

 MMsINC code: MMs01503095
Type: Neutral
Formula: C18H18BrNO4S
SMILES:   Brc1ccc(OC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1
InChI:   InChI=1/C18H18BrNO4S/c19-15-6-8-16(9-7-15)24-18(21)14-4-10-17(11-5-14)25(22,23)20-12-2-1-3-13-20/h4-11H,1-3,12-13H2

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Potential Energy
Epot(MMFF94)=63.6001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.315 g/mol  logS: -5.25704  SlogP: 3.8429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0558064  Sterimol/B1: 2.76192  Sterimol/B2: 3.13043  Sterimol/B3: 4.86542
  Sterimol/B4: 5.81226  Sterimol/L: 20.0589 
 
 Surface and Volume Properties
  Accessible surface: 626.634  Positive charged surface: 318.415  Negative charged surface: 308.219  Volume: 341.625
  Hydrophobic surface: 543.251  Hydrophilic surface: 83.383
 
 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.