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ENAMINE-ZINC03550211

 MMsINC code: MMs01503111
Type: Neutral
Formula: C18H18BrNO6S
SMILES:   Brc1ccc(OC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(OC)cc2)cc1
InChI:   InChI=1/C18H18BrNO6S/c1-24-16-7-2-13(18(21)26-15-5-3-14(19)4-6-15)12-17(16)27(22,23)20-8-10-25-11-9-20/h2-7,12H,8-11H2,1H3

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Potential Energy
Epot(MMFF94)=98.6546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.313 g/mol  logS: -4.84475  SlogP: 2.6978  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0589224  Sterimol/B1: 2.22176  Sterimol/B2: 3.42897  Sterimol/B3: 4.52062
  Sterimol/B4: 8.65772  Sterimol/L: 19.3118 
 
 Surface and Volume Properties
  Accessible surface: 652.807  Positive charged surface: 370.977  Negative charged surface: 281.83  Volume: 358.625
  Hydrophobic surface: 555.048  Hydrophilic surface: 97.759
 
 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.