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ALFAAESAR-ZINC02244207

 MMsINC code: MMs00022896
Type: Neutral
Formula: C12H18S
SMILES:   S(CC)c1ccc(cc1)CCCC
InChI:   InChI=1/C12H18S/c1-3-5-6-11-7-9-12(10-8-11)13-4-2/h7-10H,3-6H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.1206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.342 g/mol  logS: -4.75307  SlogP: 4.14117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0516542  Sterimol/B1: 2.3385  Sterimol/B2: 2.46106  Sterimol/B3: 4.3039
  Sterimol/B4: 5.16171  Sterimol/L: 15.5763 
 
 Surface and Volume Properties
  Accessible surface: 452.761  Positive charged surface: 298.612  Negative charged surface: 154.149  Volume: 218.5
  Hydrophobic surface: 372.17  Hydrophilic surface: 80.591
 
 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.