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CHEMDIV-ZINC01508253

 MMsINC code: MMs00866875
Type: Neutral
Formula: C14H12BrNO4S
SMILES:   Brc1ccc(NS(=O)(=O)c2cc(ccc2)C(OC)=O)cc1
InChI:   InChI=1/C14H12BrNO4S/c1-20-14(17)10-3-2-4-13(9-10)21(18,19)16-12-7-5-11(15)6-8-12/h2-9,16H,1H3

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Potential Energy
Epot(MMFF94)=43.443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.223 g/mol  logS: -4.51884  SlogP: 3.0365  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128712  Sterimol/B1: 2.72014  Sterimol/B2: 4.80468  Sterimol/B3: 5.11293
  Sterimol/B4: 6.02361  Sterimol/L: 15.2319 
 
 Surface and Volume Properties
  Accessible surface: 536.413  Positive charged surface: 266.844  Negative charged surface: 269.569  Volume: 285.125
  Hydrophobic surface: 413.55  Hydrophilic surface: 122.863
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.