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IBS-ZINC00501172

 MMsINC code: MMs01741305
Type: Neutral
Formula: C12H14BrN2S+
SMILES:   BrCC1(n2c3c([n+](c2SC1)C)cccc3)C
InChI:   InChI=1/C12H14BrN2S/c1-12(7-13)8-16-11-14(2)9-5-3-4-6-10(9)15(11)12/h3-6H,7-8H2,1-2H3/q+1/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=51.2711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.228 g/mol  logS: -4.76093  SlogP: 3.3523  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.119697  Sterimol/B1: 2.3756  Sterimol/B2: 4.35559  Sterimol/B3: 4.86917
  Sterimol/B4: 5.73048  Sterimol/L: 12.104 
 
 Surface and Volume Properties
  Accessible surface: 445.106  Positive charged surface: 244.742  Negative charged surface: 200.365  Volume: 248.5
  Hydrophobic surface: 268.777  Hydrophilic surface: 176.329
 
 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.