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ENAMINE-ZINC04204651

 MMsINC code: MMs01533382
Type: Neutral
Formula: C18H20N2O6S
SMILES:   S(=O)(=O)(NC(Cc1ccccc1)C(O)=O)c1cc(NC(=O)C)ccc1OC
InChI:   InChI=1/C18H20N2O6S/c1-12(21)19-14-8-9-16(26-2)17(11-14)27(24,25)20-15(18(22)23)10-13-6-4-3-5-7-13/h3-9,11,15,20H,10H2,1-2H3,(H,19,21)(H,22,23)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.5019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.432 g/mol  logS: -3.3079  SlogP: 1.62777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0813811  Sterimol/B1: 3.38773  Sterimol/B2: 3.5011  Sterimol/B3: 4.09606
  Sterimol/B4: 6.35232  Sterimol/L: 17.5587 
 
 Surface and Volume Properties
  Accessible surface: 600.973  Positive charged surface: 350.743  Negative charged surface: 250.23  Volume: 341.875
  Hydrophobic surface: 426.241  Hydrophilic surface: 174.732
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01533383
ENAMINE-ZINC04204651