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PUBCHEM-ZINC05782399

 MMsINC code: MMs03383910
Type: Neutral
Formula: C8H10S
SMILES:   Sc1cccc(C)c1C
InChI:   InChI=1/C8H10S/c1-6-4-3-5-8(9)7(6)2/h3-5,9H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.6884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 138.234 g/mol  logS: -3.03725  SlogP: 2.59214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0703452  Sterimol/B1: 2.18985  Sterimol/B2: 2.73359  Sterimol/B3: 4.31678
  Sterimol/B4: 4.37041  Sterimol/L: 9.05359 
 
 Surface and Volume Properties
  Accessible surface: 325.666  Positive charged surface: 174.821  Negative charged surface: 150.845  Volume: 144.75
  Hydrophobic surface: 279.174  Hydrophilic surface: 46.492
 
 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.