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CHEMSTAR-ZINC00755567

 MMsINC code: MMs01076488
Type: Neutral
Formula: C15H14BrNO4S
SMILES:   Brc1ccc(S(=O)(=O)Nc2ccccc2C(OCC)=O)cc1
InChI:   InChI=1/C15H14BrNO4S/c1-2-21-15(18)13-5-3-4-6-14(13)17-22(19,20)12-9-7-11(16)8-10-12/h3-10,17H,2H2,1H3

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Potential Energy
Epot(MMFF94)=54.2994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.25 g/mol  logS: -4.84605  SlogP: 3.4266  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.220252  Sterimol/B1: 4.04809  Sterimol/B2: 4.70337  Sterimol/B3: 5.64435
  Sterimol/B4: 6.78268  Sterimol/L: 13.6281 
 
 Surface and Volume Properties
  Accessible surface: 562.975  Positive charged surface: 267.585  Negative charged surface: 295.389  Volume: 300.375
  Hydrophobic surface: 441.937  Hydrophilic surface: 121.038
 
 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.