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ASINEX-ZINC00064846

 MMsINC code: MMs00067868
Type: Neutral
Formula: C7H9NO2S
SMILES:   s1c(CC(O)=O)c(nc1C)C
InChI:   InChI=1/C7H9NO2S/c1-4-6(3-7(9)10)11-5(2)8-4/h3H2,1-2H3,(H,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.2396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.22 g/mol  logS: -0.74398  SlogP: 1.38701  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0997762  Sterimol/B1: 2.07003  Sterimol/B2: 3.04004  Sterimol/B3: 3.24194
  Sterimol/B4: 5.8159  Sterimol/L: 11.2492 
 
 Surface and Volume Properties
  Accessible surface: 354.693  Positive charged surface: 206.021  Negative charged surface: 148.673  Volume: 155.125
  Hydrophobic surface: 252.806  Hydrophilic surface: 101.887
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00067869
ASINEX-ZINC00064846