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PUBCHEM-ZINC02184760

 MMsINC code: MMs02883059
Type: Neutral
Formula: C18H16BrNO4S
SMILES:   Brc1cc(NS(=O)(=O)c2ccccc2C)cc2c1oc(C)c2C(=O)C
InChI:   InChI=1/C18H16BrNO4S/c1-10-6-4-5-7-16(10)25(22,23)20-13-8-14-17(11(2)21)12(3)24-18(14)15(19)9-13/h4-9,20H,1-3H3

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Potential Energy
Epot(MMFF94)=65.9981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.299 g/mol  logS: -6.36857  SlogP: 4.81554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.218549  Sterimol/B1: 2.29228  Sterimol/B2: 3.81159  Sterimol/B3: 5.64293
  Sterimol/B4: 8.81489  Sterimol/L: 13.0082 
 
 Surface and Volume Properties
  Accessible surface: 596.507  Positive charged surface: 265.866  Negative charged surface: 326.28  Volume: 336
  Hydrophobic surface: 484.543  Hydrophilic surface: 111.964
 
 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.