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ASINEX-ZINC00369949

 MMsINC code: MMs00125422
Type: Neutral
Formula: C11H14NOS+
SMILES:   s1c2c([n+](CCO)c1C)cc(cc2)C
InChI:   InChI=1/C11H14NOS/c1-8-3-4-11-10(7-8)12(5-6-13)9(2)14-11/h3-4,7,13H,5-6H2,1-2H3/q+1

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Potential Energy
Epot(MMFF94)=48.0588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.305 g/mol  logS: -2.20328  SlogP: 2.06434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0665341  Sterimol/B1: 2.51773  Sterimol/B2: 2.92916  Sterimol/B3: 3.40572
  Sterimol/B4: 6.28443  Sterimol/L: 11.2502 
 
 Surface and Volume Properties
  Accessible surface: 413.803  Positive charged surface: 254.854  Negative charged surface: 158.949  Volume: 203.75
  Hydrophobic surface: 347.927  Hydrophilic surface: 65.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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


MMs00125423
ASINEX-ZINC00369949