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NCID-ZINC04963290

 MMsINC code: MMs02419944
Type: Neutral
Formula: C13H18N2O4S
SMILES:   S(=O)(=O)(N\N=C(\CC(OCC)=O)/C)c1ccc(cc1)C
InChI:   InChI=1/C13H18N2O4S/c1-4-19-13(16)9-11(3)14-15-20(17,18)12-7-5-10(2)6-8-12/h5-8,15H,4,9H2,1-3H3/b14-11-

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Potential Energy
Epot(MMFF94)=67.5745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.363 g/mol  logS: -3.14212  SlogP: 1.60242  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0720876  Sterimol/B1: 2.94666  Sterimol/B2: 3.10247  Sterimol/B3: 5.33577
  Sterimol/B4: 6.35931  Sterimol/L: 17.2753 
 
 Surface and Volume Properties
  Accessible surface: 560.364  Positive charged surface: 329.253  Negative charged surface: 231.111  Volume: 276.125
  Hydrophobic surface: 423.812  Hydrophilic surface: 136.552
 
 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.