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ALFAAESAR-ZINC02037537

 MMsINC code: MMs00022452
Type: Neutral
Formula: C9H14S
SMILES:   s1cccc1CCCCC
InChI:   InChI=1/C9H14S/c1-2-3-4-6-9-7-5-8-10-9/h5,7-8H,2-4,6H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.49752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.277 g/mol  logS: -3.09945  SlogP: 3.48077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.075282  Sterimol/B1: 2.76971  Sterimol/B2: 3.34048  Sterimol/B3: 3.39326
  Sterimol/B4: 3.87686  Sterimol/L: 13.134 
 
 Surface and Volume Properties
  Accessible surface: 378.653  Positive charged surface: 237.971  Negative charged surface: 140.682  Volume: 170.75
  Hydrophobic surface: 355.613  Hydrophilic surface: 23.04
 
 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.