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IBS-ZINC04888903

 MMsINC code: MMs01904968
Type: Neutral
Formula: C17H15NO3S
SMILES:   s1c2c(CCC2)c(C(O)=O)c1NC(=O)\C=C\c1ccccc1
InChI:   InChI=1/C17H15NO3S/c19-14(10-9-11-5-2-1-3-6-11)18-16-15(17(20)21)12-7-4-8-13(12)22-16/h1-3,5-6,9-10H,4,7-8H2,(H,18,19)(H,20,21)/b10-9+

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Potential Energy
Epot(MMFF94)=88.1927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.377 g/mol  logS: -4.36869  SlogP: 3.58684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0107349  Sterimol/B1: 2.83485  Sterimol/B2: 2.90324  Sterimol/B3: 4.53489
  Sterimol/B4: 5.00111  Sterimol/L: 18.268 
 
 Surface and Volume Properties
  Accessible surface: 566.377  Positive charged surface: 314.637  Negative charged surface: 251.741  Volume: 288.875
  Hydrophobic surface: 438.683  Hydrophilic surface: 127.694
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs01904969
IBS-ZINC04888903