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NCID-ZINC04804497

 MMsINC code: MMs02408681
Type: Neutral
Formula: C8H11OS+
SMILES:   [S+](C)(C)c1ccc(O)cc1
InChI:   InChI=1/C8H10OS/c1-10(2)8-5-3-7(9)4-6-8/h3-6H,1-2H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.9591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.241 g/mol  logS: -1.91395  SlogP: 1.629  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103954  Sterimol/B1: 2.35625  Sterimol/B2: 2.52007  Sterimol/B3: 3.65234
  Sterimol/B4: 4.73415  Sterimol/L: 10.7621 
 
 Surface and Volume Properties
  Accessible surface: 348.565  Positive charged surface: 224.69  Negative charged surface: 123.875  Volume: 159.625
  Hydrophobic surface: 235.258  Hydrophilic surface: 113.307
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.