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ASINEX-ZINC00041496

 MMsINC code: MMs00062817
Type: Neutral
Formula: C14H16N2O4S
SMILES:   s1cccc1C1N(C(=O)C)C(=O)NC(C)=C1C(OCC)=O
InChI:   InChI=1/C14H16N2O4S/c1-4-20-13(18)11-8(2)15-14(19)16(9(3)17)12(11)10-6-5-7-21-10/h5-7,12H,4H2,1-3H3,(H,15,19)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=54.8287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.358 g/mol  logS: -2.94012  SlogP: 2.2935  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188066  Sterimol/B1: 2.85184  Sterimol/B2: 5.13267  Sterimol/B3: 5.32571
  Sterimol/B4: 5.56103  Sterimol/L: 12.77 
 
 Surface and Volume Properties
  Accessible surface: 484.655  Positive charged surface: 282.381  Negative charged surface: 202.274  Volume: 273.25
  Hydrophobic surface: 343.567  Hydrophilic surface: 141.088
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.