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PUBCHEM-ZINC05751687

 MMsINC code: MMs03371006
Type: Ionized
Formula: C15H18NS+
SMILES:   SCCc1ccccc1-c1ccccc1C[NH3+]
InChI:   InChI=1/C15H17NS/c16-11-13-6-2-4-8-15(13)14-7-3-1-5-12(14)9-10-17/h1-8,17H,9-11,16H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.3186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.382 g/mol  logS: -4.47528  SlogP: 2.83417  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.364443  Sterimol/B1: 3.36801  Sterimol/B2: 3.4758  Sterimol/B3: 4.35048
  Sterimol/B4: 7.69654  Sterimol/L: 11.8227 
 
 Surface and Volume Properties
  Accessible surface: 477.061  Positive charged surface: 304.845  Negative charged surface: 171.94  Volume: 260.125
  Hydrophobic surface: 351.658  Hydrophilic surface: 125.403
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs03371005
PUBCHEM-ZINC05751687