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IBS-ZINC00500699

 MMsINC code: MMs01741069
Type: Neutral
Formula: C12H14BrN2S+
SMILES:   BrCC1(Sc2[n+](C1)c1c(n2C)cccc1)C
InChI:   InChI=1/C12H14BrN2S/c1-12(7-13)8-15-10-6-4-3-5-9(10)14(2)11(15)16-12/h3-6H,7-8H2,1-2H3/q+1/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=47.2358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.228 g/mol  logS: -4.76093  SlogP: 3.3507  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0907909  Sterimol/B1: 2.36697  Sterimol/B2: 4.3547  Sterimol/B3: 4.88475
  Sterimol/B4: 5.19828  Sterimol/L: 13.4931 
 
 Surface and Volume Properties
  Accessible surface: 464.272  Positive charged surface: 273.033  Negative charged surface: 191.238  Volume: 246.875
  Hydrophobic surface: 294.417  Hydrophilic surface: 169.855
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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.