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PUBCHEM-ZINC05131723

 MMsINC code: MMs03206594
Type: Neutral
Formula: C5H7BrClF2NO2S
SMILES:   BrC(Cl)C(SCC(N)C(O)=O)(F)F
InChI:   InChI=1/C5H7BrClF2NO2S/c6-4(7)5(8,9)13-1-2(10)3(11)12/h2,4H,1,10H2,(H,11,12)/t2-,4+/m0/s1

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Potential Energy
Epot(MMFF94)=43.5117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.535 g/mol  logS: -2.76846  SlogP: 2.5239  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.074612  Sterimol/B1: 2.95443  Sterimol/B2: 2.96424  Sterimol/B3: 3.12105
  Sterimol/B4: 4.27176  Sterimol/L: 12.8141 
 
 Surface and Volume Properties
  Accessible surface: 410.389  Positive charged surface: 147.978  Negative charged surface: 262.411  Volume: 189.5
  Hydrophobic surface: 58.5037  Hydrophilic surface: 351.8853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.