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CHEMBRIDGE-ZINC02306490

 MMsINC code: MMs00706751
Type: Neutral
Formula: C13H14BrN2S+
SMILES:   BrC(Cn1c2c([nH+]c1SCC=C)cccc2)=C
InChI:   InChI=1/C13H13BrN2S/c1-3-8-17-13-15-11-6-4-5-7-12(11)16(13)9-10(2)14/h3-7H,1-2,8-9H2/p+1

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Potential Energy
Epot(MMFF94)=12.2529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.239 g/mol  logS: -5.44888  SlogP: 4.0174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0594214  Sterimol/B1: 3.45543  Sterimol/B2: 3.6692  Sterimol/B3: 4.68377
  Sterimol/B4: 6.11111  Sterimol/L: 14.3343 
 
 Surface and Volume Properties
  Accessible surface: 484.831  Positive charged surface: 246.277  Negative charged surface: 238.555  Volume: 266.625
  Hydrophobic surface: 330.796  Hydrophilic surface: 154.035
 
 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


MMs00706752
CHEMBRIDGE-ZINC02306490