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CHEMDIV-ZINC01208115

 MMsINC code: MMs00864306
Type: Neutral
Formula: C17H14BrNO4S
SMILES:   Brc1cc(NS(=O)(=O)c2ccccc2)cc2c1oc(C)c2C(=O)C
InChI:   InChI=1/C17H14BrNO4S/c1-10(20)16-11(2)23-17-14(16)8-12(9-15(17)18)19-24(21,22)13-6-4-3-5-7-13/h3-9,19H,1-2H3

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Potential Energy
Epot(MMFF94)=55.942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.272 g/mol  logS: -6.2081  SlogP: 4.50712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.219581  Sterimol/B1: 3.004  Sterimol/B2: 5.07912  Sterimol/B3: 5.95494
  Sterimol/B4: 6.14326  Sterimol/L: 13.2043 
 
 Surface and Volume Properties
  Accessible surface: 586.56  Positive charged surface: 251.531  Negative charged surface: 331.121  Volume: 323.125
  Hydrophobic surface: 466.14  Hydrophilic surface: 120.42
 
 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.