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CHEMBLOCK-ZINC03627415

 MMsINC code: MMs00539142
Type: Ionized
Formula: C17H17BrNO4S-
SMILES:   Brc1ccc(S(=O)(=O)N(CC(CC(=O)[O-])c2ccccc2)C)cc1
InChI:   InChI=1/C17H18BrNO4S/c1-19(24(22,23)16-9-7-15(18)8-10-16)12-14(11-17(20)21)13-5-3-2-4-6-13/h2-10,14H,11-12H2,1H3,(H,20,21)/p-1/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=38.3638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.296 g/mol  logS: -4.23097  SlogP: 1.9934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149712  Sterimol/B1: 2.64751  Sterimol/B2: 2.75211  Sterimol/B3: 5.51951
  Sterimol/B4: 7.50854  Sterimol/L: 14.2765 
 
 Surface and Volume Properties
  Accessible surface: 600.81  Positive charged surface: 256.699  Negative charged surface: 344.111  Volume: 335.625
  Hydrophobic surface: 456.197  Hydrophilic surface: 144.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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MMs00539141
CHEMBLOCK-ZINC03627415