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IFLAB-ZINC02677375

 MMsINC code: MMs01992981
Type: Neutral
Formula: C16H16N2O4S
SMILES:   S1\C(=N/c2ccc(cc2)C(=O)C)\N(CC=C)C(=O)C1CC(O)=O
InChI:   InChI=1/C16H16N2O4S/c1-3-8-18-15(22)13(9-14(20)21)23-16(18)17-12-6-4-11(5-7-12)10(2)19/h3-7,13H,1,8-9H2,2H3,(H,20,21)/b17-16-/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=35.2883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.38 g/mol  logS: -3.846  SlogP: 2.4814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0797807  Sterimol/B1: 2.8684  Sterimol/B2: 3.62901  Sterimol/B3: 5.75685
  Sterimol/B4: 6.09963  Sterimol/L: 15.248 
 
 Surface and Volume Properties
  Accessible surface: 567.558  Positive charged surface: 320.517  Negative charged surface: 247.041  Volume: 299.25
  Hydrophobic surface: 327.157  Hydrophilic surface: 240.401
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs01992982
IFLAB-ZINC02677375