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ASINEX-ZINC00319695

 MMsINC code: MMs00117971
Type: Neutral
Formula: C16H16N2O4S
SMILES:   s1cccc1C(=O)Nc1ccc(NC(=O)CCC(O)=O)cc1C
InChI:   InChI=1/C16H16N2O4S/c1-10-9-11(17-14(19)6-7-15(20)21)4-5-12(10)18-16(22)13-3-2-8-23-13/h2-5,8-9H,6-7H2,1H3,(H,17,19)(H,18,22)(H,20,21)

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Potential Energy
Epot(MMFF94)=61.4133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.38 g/mol  logS: -3.28378  SlogP: 3.11212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0201221  Sterimol/B1: 2.05762  Sterimol/B2: 2.4791  Sterimol/B3: 3.40071
  Sterimol/B4: 6.61964  Sterimol/L: 20.2238 
 
 Surface and Volume Properties
  Accessible surface: 585.972  Positive charged surface: 321.452  Negative charged surface: 264.52  Volume: 297.875
  Hydrophobic surface: 410.976  Hydrophilic surface: 174.996
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00117972
ASINEX-ZINC00319695