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PUBCHEM-ZINC05158059

 MMsINC code: MMs03214387
Type: Neutral
Formula: C8H8S
SMILES:   Sc1ccccc1C=C
InChI:   InChI=1/C8H8S/c1-2-7-5-3-4-6-8(7)9/h2-6,9H,1H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.5013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 136.218 g/mol  logS: -3.1861  SlogP: 2.6183  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0175475  Sterimol/B1: 2.25269  Sterimol/B2: 2.51487  Sterimol/B3: 3.52064
  Sterimol/B4: 5.50834  Sterimol/L: 10.1188 
 
 Surface and Volume Properties
  Accessible surface: 319.916  Positive charged surface: 150.683  Negative charged surface: 169.232  Volume: 141.5
  Hydrophobic surface: 237.493  Hydrophilic surface: 82.423
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.