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ASINEX-ZINC00217934

 MMsINC code: MMs00093719
Type: Neutral
Formula: C16H16N2O5S
SMILES:   S(CC(=O)Nc1cc(OC)c(OC)cc1)c1ncccc1C(O)=O
InChI:   InChI=1/C16H16N2O5S/c1-22-12-6-5-10(8-13(12)23-2)18-14(19)9-24-15-11(16(20)21)4-3-7-17-15/h3-8H,9H2,1-2H3,(H,18,19)(H,20,21)

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Potential Energy
Epot(MMFF94)=106.953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.379 g/mol  logS: -3.52599  SlogP: 2.5278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0210265  Sterimol/B1: 2.2879  Sterimol/B2: 2.50843  Sterimol/B3: 3.52839
  Sterimol/B4: 7.4057  Sterimol/L: 17.887 
 
 Surface and Volume Properties
  Accessible surface: 595.735  Positive charged surface: 431.376  Negative charged surface: 164.359  Volume: 306.875
  Hydrophobic surface: 412.859  Hydrophilic surface: 182.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs00093720
ASINEX-ZINC00217934