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ASINEX-ZINC00380529

 MMsINC code: MMs00127325
Type: Neutral
Formula: C12H14BrN2S+
SMILES:   BrC(Cn1c2c([nH+]c1SCC)cccc2)=C
InChI:   InChI=1/C12H13BrN2S/c1-3-16-12-14-10-6-4-5-7-11(10)15(12)8-9(2)13/h4-7H,2-3,8H2,1H3/p+1

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Potential Energy
Epot(MMFF94)=9.28779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.228 g/mol  logS: -5.27986  SlogP: 3.8513  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0776969  Sterimol/B1: 3.50929  Sterimol/B2: 3.62965  Sterimol/B3: 4.83829
  Sterimol/B4: 5.95768  Sterimol/L: 12.8863 
 
 Surface and Volume Properties
  Accessible surface: 462.221  Positive charged surface: 253.3  Negative charged surface: 208.921  Volume: 255.25
  Hydrophobic surface: 343.991  Hydrophilic surface: 118.23
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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


MMs00127326
ASINEX-ZINC00380529