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ENAMINE-ZINC03296439

 MMsINC code: MMs01356156
Type: Neutral
Formula: C18H15NO4S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)CC(O)=O)c1cc2c(cc1)cccc2
InChI:   InChI=1/C18H15NO4S/c20-18(21)11-13-5-8-16(9-6-13)19-24(22,23)17-10-7-14-3-1-2-4-15(14)12-17/h1-10,12,19H,11H2,(H,20,21)

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Potential Energy
Epot(MMFF94)=50.5891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.387 g/mol  logS: -4.95547  SlogP: 3.26767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12159  Sterimol/B1: 2.58527  Sterimol/B2: 3.33827  Sterimol/B3: 4.04654
  Sterimol/B4: 8.63138  Sterimol/L: 14.8982 
 
 Surface and Volume Properties
  Accessible surface: 558.694  Positive charged surface: 300.329  Negative charged surface: 248.637  Volume: 303.125
  Hydrophobic surface: 382.728  Hydrophilic surface: 175.966
 
 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


MMs01356157
ENAMINE-ZINC03296439