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ASINEX-ZINC00549646

 MMsINC code: MMs00139022
Type: Neutral
Formula: C12H15N2OS+
SMILES:   s1cc([n+](CCO)c1Nc1ccccc1)C
InChI:   InChI=1/C12H14N2OS/c1-10-9-16-12(14(10)7-8-15)13-11-5-3-2-4-6-11/h2-6,9,15H,7-8H2,1H3/p+1

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Potential Energy
Epot(MMFF94)=75.9869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.331 g/mol  logS: -2.45704  SlogP: 2.34632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0854834  Sterimol/B1: 2.72967  Sterimol/B2: 3.55803  Sterimol/B3: 3.65329
  Sterimol/B4: 6.0544  Sterimol/L: 13.0034 
 
 Surface and Volume Properties
  Accessible surface: 449.84  Positive charged surface: 273.071  Negative charged surface: 176.769  Volume: 226.75
  Hydrophobic surface: 369.167  Hydrophilic surface: 80.673
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs00139023
ASINEX-ZINC00549646