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CHEMBRIDGE-ZINC02753516

 MMsINC code: MMs00715382
Type: Neutral
Formula: C12H13Br2NO3S
SMILES:   BrC1(Br)CC1(C(=O)Nc1sc(cc1C(OC)=O)C)C
InChI:   InChI=1/C12H13Br2NO3S/c1-6-4-7(9(16)18-3)8(19-6)15-10(17)11(2)5-12(11,13)14/h4H,5H2,1-3H3,(H,15,17)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=53.462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.114 g/mol  logS: -4.79898  SlogP: 4.09762  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0611044  Sterimol/B1: 2.36966  Sterimol/B2: 3.31276  Sterimol/B3: 4.82895
  Sterimol/B4: 8.76519  Sterimol/L: 13.3453 
 
 Surface and Volume Properties
  Accessible surface: 539.807  Positive charged surface: 249.518  Negative charged surface: 290.289  Volume: 290.125
  Hydrophobic surface: 473.177  Hydrophilic surface: 66.63
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.