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CHEMBLOCK-ZINC00122664

 MMsINC code: MMs00500430
Type: Neutral
Formula: C9H11N2S+
SMILES:   S(CC)c1[nH+]c2c([nH]1)cccc2
InChI:   InChI=1/C9H10N2S/c1-2-12-9-10-7-5-3-4-6-8(7)11-9/h3-6H,2H2,1H3,(H,10,11)/p+1

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Potential Energy
Epot(MMFF94)=0.744267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.267 g/mol  logS: -3.73054  SlogP: 2.094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0406581  Sterimol/B1: 2.48993  Sterimol/B2: 3.75116  Sterimol/B3: 4.0152
  Sterimol/B4: 4.0159  Sterimol/L: 12.5986 
 
 Surface and Volume Properties
  Accessible surface: 393.047  Positive charged surface: 253.631  Negative charged surface: 139.416  Volume: 175.875
  Hydrophobic surface: 262.478  Hydrophilic surface: 130.569
 
 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


MMs00500431
CHEMBLOCK-ZINC00122664