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PUBCHEM-ZINC05018278

 MMsINC code: MMs03189840
Type: Neutral
Formula: C22H17S+
SMILES:   [S+](c1c2c(ccc1)cccc2)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C22H17S/c1-3-12-19(13-4-1)23(20-14-5-2-6-15-20)22-17-9-11-18-10-7-8-16-21(18)22/h1-17H/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.444 g/mol  logS: -7.8015  SlogP: 5.9352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146751  Sterimol/B1: 2.68507  Sterimol/B2: 2.98625  Sterimol/B3: 4.95458
  Sterimol/B4: 9.5017  Sterimol/L: 14.1961 
 
 Surface and Volume Properties
  Accessible surface: 535.086  Positive charged surface: 294.157  Negative charged surface: 233.552  Volume: 315.375
  Hydrophobic surface: 523.443  Hydrophilic surface: 11.643
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.