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PUBCHEM-ZINC05457879

 MMsINC code: MMs03275530
Type: Neutral
Formula: C14H12N2O4S
SMILES:   S1\C(=C\c2ccc(OC(=O)C)cc2)\C(=O)N=C1NC(=O)C
InChI:   InChI=1/C14H12N2O4S/c1-8(17)15-14-16-13(19)12(21-14)7-10-3-5-11(6-4-10)20-9(2)18/h3-7H,1-2H3,(H,15,16,17,19)/b12-7-

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Potential Energy
Epot(MMFF94)=77.4601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.326 g/mol  logS: -3.93362  SlogP: 1.7183  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0146436  Sterimol/B1: 2.53196  Sterimol/B2: 2.69354  Sterimol/B3: 3.03275
  Sterimol/B4: 6.70241  Sterimol/L: 17.9791 
 
 Surface and Volume Properties
  Accessible surface: 537.156  Positive charged surface: 286.212  Negative charged surface: 250.944  Volume: 266.625
  Hydrophobic surface: 336.453  Hydrophilic surface: 200.703
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.