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ENAMINE-ZINC03436349

 MMsINC code: MMs01440891
Type: Neutral
Formula: C8H9BrN2O3S
SMILES:   Brc1cc(S(=O)(=O)NCC(=O)N)ccc1
InChI:   InChI=1/C8H9BrN2O3S/c9-6-2-1-3-7(4-6)15(13,14)11-5-8(10)12/h1-4,11H,5H2,(H2,10,12)

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Potential Energy
Epot(MMFF94)=10.0578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.141 g/mol  logS: -2.59181  SlogP: 0.2127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133797  Sterimol/B1: 2.23346  Sterimol/B2: 4.24501  Sterimol/B3: 5.24579
  Sterimol/B4: 5.81419  Sterimol/L: 11.9365 
 
 Surface and Volume Properties
  Accessible surface: 433.013  Positive charged surface: 180.663  Negative charged surface: 252.35  Volume: 205.75
  Hydrophobic surface: 237.338  Hydrophilic surface: 195.675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.