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ASINEX-ZINC00857787

 MMsINC code: MMs00195999
Type: Neutral
Formula: C14H12BrNO4S
SMILES:   Brc1ccc(S(=O)(=O)Nc2ccccc2C(OC)=O)cc1
InChI:   InChI=1/C14H12BrNO4S/c1-20-14(17)12-4-2-3-5-13(12)16-21(18,19)11-8-6-10(15)7-9-11/h2-9,16H,1H3

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Potential Energy
Epot(MMFF94)=56.5708 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: 0.286087  Sterimol/B1: 2.42837  Sterimol/B2: 4.73153  Sterimol/B3: 5.47438
  Sterimol/B4: 7.83856  Sterimol/L: 12.9847 
 
 Surface and Volume Properties
  Accessible surface: 527.737  Positive charged surface: 255.96  Negative charged surface: 271.777  Volume: 281.25
  Hydrophobic surface: 427.565  Hydrophilic surface: 100.172
 
 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.