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PUBCHEM-ZINC01851684

 MMsINC code: MMs02825940
Type: Ionized
Formula: C14H20NOS+
SMILES:   S=C(OCC[NH+]1CCCCC1)c1ccccc1
InChI:   InChI=1/C14H19NOS/c17-14(13-7-3-1-4-8-13)16-12-11-15-9-5-2-6-10-15/h1,3-4,7-8H,2,5-6,9-12H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.7291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.386 g/mol  logS: -3.64754  SlogP: 1.4475  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203048  Sterimol/B1: 2.7074  Sterimol/B2: 3.49972  Sterimol/B3: 4.33749
  Sterimol/B4: 7.21722  Sterimol/L: 12.1869 
 
 Surface and Volume Properties
  Accessible surface: 497.031  Positive charged surface: 338.068  Negative charged surface: 158.963  Volume: 261.125
  Hydrophobic surface: 414.936  Hydrophilic surface: 82.095
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs02825939
PUBCHEM-ZINC01851684