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PUBCHEM-ZINC05893882

 MMsINC code: MMs03432898
Type: Neutral
Formula: C11H12BrNO3S
SMILES:   Brc1ccc(cc1)\C=N\C1CS(=O)(=O)CC1O
InChI:   InChI=1/C11H12BrNO3S/c12-9-3-1-8(2-4-9)5-13-10-6-17(15,16)7-11(10)14/h1-5,10-11,14H,6-7H2/b13-5+/t10-,11+/m1/s1

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Potential Energy
Epot(MMFF94)=55.0501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.191 g/mol  logS: -2.63362  SlogP: 1.0259  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116562  Sterimol/B1: 2.54825  Sterimol/B2: 3.80523  Sterimol/B3: 4.11786
  Sterimol/B4: 5.28184  Sterimol/L: 15.2831 
 
 Surface and Volume Properties
  Accessible surface: 485.483  Positive charged surface: 230.835  Negative charged surface: 254.647  Volume: 241.875
  Hydrophobic surface: 353.877  Hydrophilic surface: 131.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.