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CHEMDIV-ZINC06857765

 MMsINC code: MMs01047446
Type: Neutral
Formula: C9H12OS
SMILES:   s1c2CCCCc2cc1CO
InChI:   InChI=1/C9H12OS/c10-6-8-5-7-3-1-2-4-9(7)11-8/h5,10H,1-4,6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.4015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.26 g/mol  logS: -2.05138  SlogP: 2.38554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.070558  Sterimol/B1: 2.77684  Sterimol/B2: 3.02426  Sterimol/B3: 3.08392
  Sterimol/B4: 4.71129  Sterimol/L: 11.6212 
 
 Surface and Volume Properties
  Accessible surface: 359.752  Positive charged surface: 253.92  Negative charged surface: 105.832  Volume: 166
  Hydrophobic surface: 295.475  Hydrophilic surface: 64.277
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.