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PUBCHEM-ZINC00406910

 MMsINC code: MMs02677422
Type: Neutral
Formula: C8H8OS
SMILES:   S(C(=O)C)c1ccccc1
InChI:   InChI=1/C8H8OS/c1-7(9)10-8-5-3-2-4-6-8/h2-6H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.9229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.217 g/mol  logS: -2.80095  SlogP: 2.3252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0575173  Sterimol/B1: 2.82292  Sterimol/B2: 3.63467  Sterimol/B3: 3.67528
  Sterimol/B4: 3.70722  Sterimol/L: 11.0795 
 
 Surface and Volume Properties
  Accessible surface: 338.739  Positive charged surface: 174.85  Negative charged surface: 163.888  Volume: 147.375
  Hydrophobic surface: 271.819  Hydrophilic surface: 66.92
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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.