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ASINEX-ZINC05007449

 MMsINC code: MMs00434750
Type: Neutral
Formula: C8H11S+
SMILES:   [S+](C)(C)c1ccccc1
InChI:   InChI=1/C8H11S/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.0723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 139.242 g/mol  logS: -2.2759  SlogP: 1.9234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127676  Sterimol/B1: 2.35188  Sterimol/B2: 2.49938  Sterimol/B3: 3.66792
  Sterimol/B4: 4.97558  Sterimol/L: 10.17 
 
 Surface and Volume Properties
  Accessible surface: 334.059  Positive charged surface: 209.711  Negative charged surface: 124.347  Volume: 150.875
  Hydrophobic surface: 273.679  Hydrophilic surface: 60.38
 
 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.