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ALFAAESAR-ZINC04255676

 MMsINC code: MMs00024616
Type: Neutral
Formula: C13H13S+
SMILES:   [S+](C)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C13H13S/c1-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11H,1H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.9622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.313 g/mol  logS: -4.09976  SlogP: 3.3527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156266  Sterimol/B1: 2.13838  Sterimol/B2: 2.37399  Sterimol/B3: 4.70703
  Sterimol/B4: 6.80472  Sterimol/L: 12.2212 
 
 Surface and Volume Properties
  Accessible surface: 415.93  Positive charged surface: 239.067  Negative charged surface: 176.863  Volume: 209.625
  Hydrophobic surface: 379.747  Hydrophilic surface: 36.183
 
 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.