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PUBCHEM-ZINC06857076

 MMsINC code: MMs03877377
Type: Neutral
Formula: C10H11NO3S
SMILES:   S(CC(O)=O)c1ccccc1NC(=O)C
InChI:   InChI=1/C10H11NO3S/c1-7(12)11-8-4-2-3-5-9(8)15-6-10(13)14/h2-5H,6H2,1H3,(H,11,12)(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.9314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.268 g/mol  logS: -2.61157  SlogP: 1.8217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0223101  Sterimol/B1: 2.06848  Sterimol/B2: 2.36778  Sterimol/B3: 2.46097
  Sterimol/B4: 7.70693  Sterimol/L: 13.2628 
 
 Surface and Volume Properties
  Accessible surface: 427.181  Positive charged surface: 239.77  Negative charged surface: 187.412  Volume: 201.625
  Hydrophobic surface: 254.675  Hydrophilic surface: 172.506
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03877378
PUBCHEM-ZINC06857076