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ENAMINE-ZINC03530288

 MMsINC code: MMs01493381
Type: Neutral
Formula: C19H20BrNO5S
SMILES:   Brc1cc(OCCOC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)ccc1
InChI:   InChI=1/C19H20BrNO5S/c20-16-4-3-5-17(14-16)25-12-13-26-19(22)15-6-8-18(9-7-15)27(23,24)21-10-1-2-11-21/h3-9,14H,1-2,10-13H2

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Potential Energy
Epot(MMFF94)=65.2641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.341 g/mol  logS: -5.16766  SlogP: 3.4694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0535493  Sterimol/B1: 2.50607  Sterimol/B2: 3.15118  Sterimol/B3: 5.1845
  Sterimol/B4: 8.10009  Sterimol/L: 19.3036 
 
 Surface and Volume Properties
  Accessible surface: 699.985  Positive charged surface: 381.594  Negative charged surface: 318.392  Volume: 370.875
  Hydrophobic surface: 598.883  Hydrophilic surface: 101.102
 
 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.