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PUBCHEM-ZINC02003223

 MMsINC code: MMs02844802
Type: Neutral
Formula: C10H10S
SMILES:   s1c2cc(ccc2cc1)CC
InChI:   InChI=1/C10H10S/c1-2-8-3-4-9-5-6-11-10(9)7-8/h3-7H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.1918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.256 g/mol  logS: -3.87445  SlogP: 3.46367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0588007  Sterimol/B1: 2.0789  Sterimol/B2: 3.43725  Sterimol/B3: 3.9793
  Sterimol/B4: 4.27305  Sterimol/L: 11.9766 
 
 Surface and Volume Properties
  Accessible surface: 357.084  Positive charged surface: 184.352  Negative charged surface: 167.554  Volume: 165.875
  Hydrophobic surface: 333.759  Hydrophilic surface: 23.325
 
 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.