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CHEMDIV-ZINC04917159

 MMsINC code: MMs00966582
Type: Neutral
Formula: C13H16BrFN2O4S
SMILES:   Brc1cc(F)c(NC(=O)C(NC(=O)C)CCS(=O)(=O)C)cc1
InChI:   InChI=1/C13H16BrFN2O4S/c1-8(18)16-12(5-6-22(2,20)21)13(19)17-11-4-3-9(14)7-10(11)15/h3-4,7,12H,5-6H2,1-2H3,(H,16,18)(H,17,19)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=75.5873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.249 g/mol  logS: -3.46521  SlogP: 1.4661  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0495512  Sterimol/B1: 2.09155  Sterimol/B2: 3.55715  Sterimol/B3: 3.57087
  Sterimol/B4: 8.62813  Sterimol/L: 17.3389 
 
 Surface and Volume Properties
  Accessible surface: 583.681  Positive charged surface: 273.045  Negative charged surface: 310.636  Volume: 300.125
  Hydrophobic surface: 451.983  Hydrophilic surface: 131.698
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.