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PUBCHEM-ZINC02001735

 MMsINC code: MMs02843806
Type: Neutral
Formula: C7H9BrClF2NO3S
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)/t4-,6+/m0/s1

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Potential Energy
Epot(MMFF94)=38.3024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.572 g/mol  logS: -3.25703  SlogP: 2.7013  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.07386  Sterimol/B1: 2.32137  Sterimol/B2: 2.87762  Sterimol/B3: 3.31637
  Sterimol/B4: 7.6019  Sterimol/L: 13.4136 
 
 Surface and Volume Properties
  Accessible surface: 473.999  Positive charged surface: 173.253  Negative charged surface: 300.746  Volume: 225.5
  Hydrophobic surface: 137.682  Hydrophilic surface: 336.317
 
 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


MMs02843807
PUBCHEM-ZINC02001735