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ALFAAESAR-ZINC00120878

 MMsINC code: MMs00019688
Type: Neutral
Formula: C7H9NO2S
SMILES:   s1cc(nc1C)C(OCC)=O
InChI:   InChI=1/C7H9NO2S/c1-3-10-7(9)6-4-11-5(2)8-6/h4H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.8096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.22 g/mol  logS: -1.10866  SlogP: 1.62822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0276408  Sterimol/B1: 2.31602  Sterimol/B2: 2.37539  Sterimol/B3: 2.37595
  Sterimol/B4: 5.69173  Sterimol/L: 12.2948 
 
 Surface and Volume Properties
  Accessible surface: 372.347  Positive charged surface: 215.787  Negative charged surface: 156.56  Volume: 158.25
  Hydrophobic surface: 295.039  Hydrophilic surface: 77.308
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.