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CHEMBRIDGE-ZINC00210312

 MMsINC code: MMs00595978
Type: Neutral
Formula: C11H15N2S+
SMILES:   Sc1[nH+]c2c(n1C(CC)C)cccc2
InChI:   InChI=1/C11H14N2S/c1-3-8(2)13-10-7-5-4-6-9(10)12-11(13)14/h4-8H,3H2,1-2H3,(H,12,14)/p+1/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=10.1664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.321 g/mol  logS: -4.15011  SlogP: 2.8106  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13249  Sterimol/B1: 2.4747  Sterimol/B2: 3.09407  Sterimol/B3: 4.62604
  Sterimol/B4: 6.43518  Sterimol/L: 12.0396 
 
 Surface and Volume Properties
  Accessible surface: 418.951  Positive charged surface: 259.871  Negative charged surface: 159.08  Volume: 214.125
  Hydrophobic surface: 293.258  Hydrophilic surface: 125.693
 
 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


MMs00595979
CHEMBRIDGE-ZINC00210312