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ASINEX-ZINC00075331

 MMsINC code: MMs00069948
Type: Neutral
Formula: C13H14N2O4S
SMILES:   s1cccc1C1N(C(=O)C)C(=O)NC(C)=C1C(OC)=O
InChI:   InChI=1/C13H14N2O4S/c1-7-10(12(17)19-3)11(9-5-4-6-20-9)15(8(2)16)13(18)14-7/h4-6,11H,1-3H3,(H,14,18)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=49.118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.331 g/mol  logS: -2.61291  SlogP: 1.9034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.235162  Sterimol/B1: 4.04074  Sterimol/B2: 4.1149  Sterimol/B3: 4.22859
  Sterimol/B4: 6.84541  Sterimol/L: 10.5555 
 
 Surface and Volume Properties
  Accessible surface: 470.696  Positive charged surface: 278.97  Negative charged surface: 191.726  Volume: 254.625
  Hydrophobic surface: 351.84  Hydrophilic surface: 118.856
 
 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.