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ACROSORGANICS-ZINC00081371

 MMsINC code: MMs00003827
Type: Neutral
Formula: C8H9N2S+
SMILES:   S(C)c1[nH+]c2c([nH]1)cccc2
InChI:   InChI=1/C8H8N2S/c1-11-8-9-6-4-2-3-5-7(6)10-8/h2-5H,1H3,(H,9,10)/p+1

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Potential Energy
Epot(MMFF94)=1.67736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.24 g/mol  logS: -3.40333  SlogP: 1.7039  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0516233  Sterimol/B1: 2.02577  Sterimol/B2: 3.86039  Sterimol/B3: 4.01576
  Sterimol/B4: 4.01616  Sterimol/L: 11.6953 
 
 Surface and Volume Properties
  Accessible surface: 359.79  Positive charged surface: 209.945  Negative charged surface: 149.845  Volume: 158.75
  Hydrophobic surface: 244.813  Hydrophilic surface: 114.977
 
 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


MMs00003828
ACROSORGANICS-ZINC00081371