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ASINEX-ZINC00272130

 MMsINC code: MMs00104826
Type: Ionized
Formula: C12H21N2OS+
SMILES:   s1ccc(C)c1C[NH+]1CCN(CC1)CCO
InChI:   InChI=1/C12H20N2OS/c1-11-2-9-16-12(11)10-14-5-3-13(4-6-14)7-8-15/h2,9,15H,3-8,10H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.5111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.379 g/mol  logS: -1.04327  SlogP: 0.01572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124116  Sterimol/B1: 2.14132  Sterimol/B2: 2.54946  Sterimol/B3: 5.00482
  Sterimol/B4: 5.69016  Sterimol/L: 13.7839 
 
 Surface and Volume Properties
  Accessible surface: 471.753  Positive charged surface: 339.641  Negative charged surface: 132.111  Volume: 248.75
  Hydrophobic surface: 415.398  Hydrophilic surface: 56.355
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs00104825
ASINEX-ZINC00272130