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PUBCHEM-ZINC04774796

 MMsINC code: MMs03169437
Type: Neutral
Formula: C14H15S+
SMILES:   [S+](CC)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C14H15S/c1-2-15(13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12H,2H2,1H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.0173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.34 g/mol  logS: -4.42697  SlogP: 3.7428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16553  Sterimol/B1: 2.17274  Sterimol/B2: 3.04952  Sterimol/B3: 4.35816
  Sterimol/B4: 7.4227  Sterimol/L: 11.9232 
 
 Surface and Volume Properties
  Accessible surface: 443.085  Positive charged surface: 260.295  Negative charged surface: 182.79  Volume: 226
  Hydrophobic surface: 411.379  Hydrophilic surface: 31.706
 
 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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Ions/Tautomers related molecules: no related molecules available.