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IFLAB-ZINC04291598

 MMsINC code: MMs02036451
Type: Neutral
Formula: C15H16N2O3S
SMILES:   S\1\C(=C\c2ccc(cc2)C(O)=O)\C(=O)N(CC)/C/1=N/CC
InChI:   InChI=1/C15H16N2O3S/c1-3-16-15-17(4-2)13(18)12(21-15)9-10-5-7-11(8-6-10)14(19)20/h5-9H,3-4H2,1-2H3,(H,19,20)/b12-9-,16-15-

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Potential Energy
Epot(MMFF94)=53.8248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.37 g/mol  logS: -3.70326  SlogP: 2.6969  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0397822  Sterimol/B1: 2.49973  Sterimol/B2: 2.99114  Sterimol/B3: 3.58561
  Sterimol/B4: 8.34312  Sterimol/L: 15.6405 
 
 Surface and Volume Properties
  Accessible surface: 547.567  Positive charged surface: 337.928  Negative charged surface: 209.639  Volume: 280.625
  Hydrophobic surface: 341.402  Hydrophilic surface: 206.165
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02036452
IFLAB-ZINC04291598