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ASINEX-ZINC00850356

 MMsINC code: MMs00192164
Type: Neutral
Formula: C19H17NO4S
SMILES:   S(=O)(=O)(NC(Cc1ccccc1)C(O)=O)c1cc2c(cc1)cccc2
InChI:   InChI=1/C19H17NO4S/c21-19(22)18(12-14-6-2-1-3-7-14)20-25(23,24)17-11-10-15-8-4-5-9-16(15)13-17/h1-11,13,18,20H,12H2,(H,21,22)/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=53.6357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.414 g/mol  logS: -4.92595  SlogP: 2.81397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110859  Sterimol/B1: 2.41509  Sterimol/B2: 4.08171  Sterimol/B3: 4.9388
  Sterimol/B4: 5.77761  Sterimol/L: 16.3613 
 
 Surface and Volume Properties
  Accessible surface: 561.632  Positive charged surface: 289.529  Negative charged surface: 265.343  Volume: 322.375
  Hydrophobic surface: 433.115  Hydrophilic surface: 128.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00192165
ASINEX-ZINC00850356