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PUBCHEM-ZINC02001736

 MMsINC code: MMs02843809
Type: Ionized
Formula: C7H8BrClF2NO3S-
SMILES:   BrC(Cl)C(SCC(NC(=O)C)C(=O)[O-])(F)F
InChI:   InChI=1/C7H9BrClF2NO3S/c1-3(13)12-4(5(14)15)2-16-7(10,11)6(8)9/h4,6H,2H2,1H3,(H,12,13)(H,14,15)/p-1/t4-,6-/m1/s1

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Potential Energy
Epot(MMFF94)=35.1611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.564 g/mol  logS: -3.51748  SlogP: 1.3666  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106924  Sterimol/B1: 2.52191  Sterimol/B2: 2.99418  Sterimol/B3: 4.07565
  Sterimol/B4: 7.40181  Sterimol/L: 13.217 
 
 Surface and Volume Properties
  Accessible surface: 466.809  Positive charged surface: 148.795  Negative charged surface: 318.014  Volume: 221.75
  Hydrophobic surface: 136.821  Hydrophilic surface: 329.988
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs02843808
PUBCHEM-ZINC02001736