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PUBCHEM-ZINC05131717

 MMsINC code: MMs03206588
Type: Neutral
Formula: C5H7Br2F2NO2S
SMILES:   BrC(Br)C(SCC(N)C(O)=O)(F)F
InChI:   InChI=1/C5H7Br2F2NO2S/c6-4(7)5(8,9)13-1-2(10)3(11)12/h2,4H,1,10H2,(H,11,12)/t2-/m0/s1

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Potential Energy
Epot(MMFF94)=42.2159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.986 g/mol  logS: -3.09671  SlogP: 2.68  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0969472  Sterimol/B1: 2.9406  Sterimol/B2: 3.06012  Sterimol/B3: 4.11091
  Sterimol/B4: 4.3654  Sterimol/L: 12.7946 
 
 Surface and Volume Properties
  Accessible surface: 417.338  Positive charged surface: 141.373  Negative charged surface: 275.965  Volume: 200.25
  Hydrophobic surface: 57.9941  Hydrophilic surface: 359.3439
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.