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ASINEX-ZINC00238286

 MMsINC code: MMs00096396
Type: Neutral
Formula: C14H13NO5S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C(O)=O)c1ccc(OC)cc1
InChI:   InChI=1/C14H13NO5S/c1-20-12-6-8-13(9-7-12)21(18,19)15-11-4-2-10(3-5-11)14(16)17/h2-9,15H,1H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.9219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.326 g/mol  logS: -3.0665  SlogP: 2.1942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103217  Sterimol/B1: 2.97401  Sterimol/B2: 3.30885  Sterimol/B3: 3.893
  Sterimol/B4: 7.43038  Sterimol/L: 14.5197 
 
 Surface and Volume Properties
  Accessible surface: 506.059  Positive charged surface: 297.083  Negative charged surface: 208.976  Volume: 263.25
  Hydrophobic surface: 317.615  Hydrophilic surface: 188.444
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs00096397
ASINEX-ZINC00238286