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ALFAAESAR-ZINC05227035

 MMsINC code: MMs00025645
Type: Neutral
Formula: C8H13NOS
SMILES:   [SH](=O)(NC)(C)c1ccccc1
InChI:   InChI=1/C8H13NOS/c1-9-11(2,10)8-6-4-3-5-7-8/h3-7,11H,1-2H3,(H,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=218.315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.264 g/mol  logS: -1.68991  SlogP: 0.8264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0958059  Sterimol/B1: 2.45814  Sterimol/B2: 3.52573  Sterimol/B3: 3.71449
  Sterimol/B4: 4.0371  Sterimol/L: 12.0765 
 
 Surface and Volume Properties
  Accessible surface: 362.986  Positive charged surface: 221.209  Negative charged surface: 141.777  Volume: 167.5
  Hydrophobic surface: 294.861  Hydrophilic surface: 68.125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.