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ALFAAESAR-ZINC02004015

 MMsINC code: MMs00022318
Type: Neutral
Formula: C8H12S
SMILES:   s1cccc1CCCC
InChI:   InChI=1/C8H12S/c1-2-3-5-8-6-4-7-9-8/h4,6-7H,2-3,5H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.46651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.25 g/mol  logS: -2.58423  SlogP: 3.09067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102211  Sterimol/B1: 2.24301  Sterimol/B2: 3.4695  Sterimol/B3: 3.73882
  Sterimol/B4: 3.98473  Sterimol/L: 11.9993 
 
 Surface and Volume Properties
  Accessible surface: 349.395  Positive charged surface: 213.046  Negative charged surface: 136.35  Volume: 153.625
  Hydrophobic surface: 326.632  Hydrophilic surface: 22.763
 
 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.