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ASINEX-ZINC00084337

 MMsINC code: MMs00071919
Type: Neutral
Formula: C18H15NO4S
SMILES:   S(C1CC(=O)N(Cc2ccccc2)C1=O)c1ccccc1C(O)=O
InChI:   InChI=1/C18H15NO4S/c20-16-10-15(24-14-9-5-4-8-13(14)18(22)23)17(21)19(16)11-12-6-2-1-3-7-12/h1-9,15H,10-11H2,(H,22,23)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=71.4231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.387 g/mol  logS: -4.62823  SlogP: 3.071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0604996  Sterimol/B1: 3.32687  Sterimol/B2: 3.39662  Sterimol/B3: 4.08813
  Sterimol/B4: 6.46839  Sterimol/L: 16.0028 
 
 Surface and Volume Properties
  Accessible surface: 552.609  Positive charged surface: 307.602  Negative charged surface: 245.007  Volume: 304.125
  Hydrophobic surface: 388.979  Hydrophilic surface: 163.63
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00071920
ASINEX-ZINC00084337