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APOLLO-ZINC02524682

 MMsINC code: MMs00052627
Type: Neutral
Formula: C9H11NO4S
SMILES:   S(=O)(=O)(Nc1cc(ccc1)CC(O)=O)C
InChI:   InChI=1/C9H11NO4S/c1-15(13,14)10-8-4-2-3-7(5-8)6-9(11)12/h2-5,10H,6H2,1H3,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.65 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.256 g/mol  logS: -1.25373  SlogP: 0.68517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120419  Sterimol/B1: 1.99764  Sterimol/B2: 2.53164  Sterimol/B3: 4.31833
  Sterimol/B4: 5.508  Sterimol/L: 12.7307 
 
 Surface and Volume Properties
  Accessible surface: 412.226  Positive charged surface: 230.757  Negative charged surface: 181.47  Volume: 192.125
  Hydrophobic surface: 228.652  Hydrophilic surface: 183.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00052628
APOLLO-ZINC02524682