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PUBCHEM-ZINC05139001

 MMsINC code: MMs03211016
Type: Ionized
Formula: C13H20NS+
SMILES:   SC(C[NH+]1CCCCC1)c1ccccc1
InChI:   InChI=1/C13H19NS/c15-13(12-7-3-1-4-8-12)11-14-9-5-2-6-10-14/h1,3-4,7-8,13,15H,2,5-6,9-11H2/p+1/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.7577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.376 g/mol  logS: -2.97455  SlogP: 1.8218  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0688679  Sterimol/B1: 2.57271  Sterimol/B2: 3.62445  Sterimol/B3: 3.90338
  Sterimol/B4: 4.94425  Sterimol/L: 14.4973 
 
 Surface and Volume Properties
  Accessible surface: 464.643  Positive charged surface: 314.127  Negative charged surface: 150.516  Volume: 238.75
  Hydrophobic surface: 405.636  Hydrophilic surface: 59.007
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03211015
PUBCHEM-ZINC05139001