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ALFAAESAR-ZINC00159531

 MMsINC code: MMs00020399
Type: Neutral
Formula: C8H13NS
SMILES:   s1cc(nc1C)C(C)(C)C
InChI:   InChI=1/C8H13NS/c1-6-9-7(5-10-6)8(2,3)4/h5H,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.0101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.265 g/mol  logS: -1.1655  SlogP: 2.74902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177968  Sterimol/B1: 3.27932  Sterimol/B2: 3.4979  Sterimol/B3: 3.60373
  Sterimol/B4: 4.55051  Sterimol/L: 10.5219 
 
 Surface and Volume Properties
  Accessible surface: 356.133  Positive charged surface: 215.966  Negative charged surface: 140.167  Volume: 163.375
  Hydrophobic surface: 301.321  Hydrophilic surface: 54.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.