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ENAMINE-ZINC03456811

 MMsINC code: MMs01454529
Type: Neutral
Formula: C18H15NO4S
SMILES:   S(=O)(=O)(NCc1ccc(cc1)C(O)=O)c1cc2c(cc1)cccc2
InChI:   InChI=1/C18H15NO4S/c20-18(21)15-7-5-13(6-8-15)12-19-24(22,23)17-10-9-14-3-1-2-4-16(14)11-17/h1-11,19H,12H2,(H,20,21)

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Potential Energy
Epot(MMFF94)=36.1039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.387 g/mol  logS: -4.83804  SlogP: 3.2829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0726254  Sterimol/B1: 2.93324  Sterimol/B2: 3.2592  Sterimol/B3: 5.20727
  Sterimol/B4: 6.46811  Sterimol/L: 18.0806 
 
 Surface and Volume Properties
  Accessible surface: 578.545  Positive charged surface: 283.38  Negative charged surface: 284.093  Volume: 304.125
  Hydrophobic surface: 398.187  Hydrophilic surface: 180.358
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01454530
ENAMINE-ZINC03456811