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CHEMBRIDGE-ZINC02890051

 MMsINC code: MMs00736454
Type: Neutral
Formula: C19H17NO4S
SMILES:   S(C1CC(=O)N(CCc2ccccc2)C1=O)c1ccccc1C(O)=O
InChI:   InChI=1/C19H17NO4S/c21-17-12-16(25-15-9-5-4-8-14(15)19(23)24)18(22)20(17)11-10-13-6-2-1-3-7-13/h1-9,16H,10-12H2,(H,23,24)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=76.3295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.414 g/mol  logS: -4.6897  SlogP: 2.84707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0660903  Sterimol/B1: 3.25231  Sterimol/B2: 3.47309  Sterimol/B3: 4.38226
  Sterimol/B4: 6.75231  Sterimol/L: 17.0814 
 
 Surface and Volume Properties
  Accessible surface: 591.47  Positive charged surface: 330.736  Negative charged surface: 260.735  Volume: 324.375
  Hydrophobic surface: 426.197  Hydrophilic surface: 165.273
 
 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


MMs00736455
CHEMBRIDGE-ZINC02890051