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ASINEX-ZINC00178610

 MMsINC code: MMs00085618
Type: Neutral
Formula: C11H15N2S+
SMILES:   S(CC(C)C)c1[nH+]c2c([nH]1)cccc2
InChI:   InChI=1/C11H14N2S/c1-8(2)7-14-11-12-9-5-3-4-6-10(9)13-11/h3-6,8H,7H2,1-2H3,(H,12,13)/p+1

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Potential Energy
Epot(MMFF94)=5.4267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.321 g/mol  logS: -4.13408  SlogP: 2.7301  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0610284  Sterimol/B1: 2.90587  Sterimol/B2: 3.30546  Sterimol/B3: 3.9197
  Sterimol/B4: 4.99011  Sterimol/L: 13.8647 
 
 Surface and Volume Properties
  Accessible surface: 442.137  Positive charged surface: 294.945  Negative charged surface: 147.191  Volume: 213
  Hydrophobic surface: 304.609  Hydrophilic surface: 137.528
 
 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


MMs00085619
ASINEX-ZINC00178610