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PUBCHEM-ZINC05131720

 MMsINC code: MMs03206591
Type: Neutral
Formula: C5H7Br2F2NO2S
SMILES:   BrC(Br)(SCC(N)C(O)=O)C(F)F
InChI:   InChI=1/C5H7Br2F2NO2S/c6-5(7,4(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)=47.733 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: 0.0898605  Sterimol/B1: 3.14464  Sterimol/B2: 4.08481  Sterimol/B3: 4.14034
  Sterimol/B4: 4.21234  Sterimol/L: 11.7033 
 
 Surface and Volume Properties
  Accessible surface: 408.672  Positive charged surface: 140.959  Negative charged surface: 267.713  Volume: 200.125
  Hydrophobic surface: 44.2308  Hydrophilic surface: 364.4412
 
 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.