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COMBIBLOCK-ZINC04369091

 MMsINC code: MMs01120435
Type: Ionized
Formula: C8H12BrN2O2S+
SMILES:   Brc1ccc(S(=O)(=O)NCC[NH3+])cc1
InChI:   InChI=1/C8H11BrN2O2S/c9-7-1-3-8(4-2-7)14(12,13)11-6-5-10/h1-4,11H,5-6,10H2/p+1

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Potential Energy
Epot(MMFF94)=10.8037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.166 g/mol  logS: -1.98022  SlogP: -0.0307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12099  Sterimol/B1: 2.95559  Sterimol/B2: 3.2953  Sterimol/B3: 4.26323
  Sterimol/B4: 5.13468  Sterimol/L: 13.4762 
 
 Surface and Volume Properties
  Accessible surface: 436.424  Positive charged surface: 234.779  Negative charged surface: 201.645  Volume: 213.125
  Hydrophobic surface: 274.855  Hydrophilic surface: 161.569
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01120434
COMBIBLOCK-ZINC04369091