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APOLLO-ZINC02380484

 MMsINC code: MMs00051569
Type: Neutral
Formula: C7H9NO2S
SMILES:   s1ccc(C(OCC)=O)c1N
InChI:   InChI=1/C7H9NO2S/c1-2-10-7(9)5-3-4-11-6(5)8/h3-4H,2,8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.4317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.22 g/mol  logS: -1.77971  SlogP: 1.507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0226423  Sterimol/B1: 2.37622  Sterimol/B2: 2.37938  Sterimol/B3: 4.0519
  Sterimol/B4: 4.27395  Sterimol/L: 11.9445 
 
 Surface and Volume Properties
  Accessible surface: 362.619  Positive charged surface: 212.724  Negative charged surface: 149.895  Volume: 154.125
  Hydrophobic surface: 252.868  Hydrophilic surface: 109.751
 
 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.