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ALFAAESAR-ZINC01631214

 MMsINC code: MMs00021547
Type: Neutral
Formula: C7H10S
SMILES:   s1cccc1CCC
InChI:   InChI=1/C7H10S/c1-2-4-7-5-3-6-8-7/h3,5-6H,2,4H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.52619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 126.223 g/mol  logS: -2.06901  SlogP: 2.70057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0848046  Sterimol/B1: 2.48525  Sterimol/B2: 3.05461  Sterimol/B3: 3.37234
  Sterimol/B4: 3.85503  Sterimol/L: 10.6781 
 
 Surface and Volume Properties
  Accessible surface: 320.061  Positive charged surface: 185.49  Negative charged surface: 134.571  Volume: 134.25
  Hydrophobic surface: 297.298  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.