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ENAMINE-ZINC03379423

 MMsINC code: MMs01405923
Type: Neutral
Formula: C16H16N2O4S
SMILES:   s1cccc1C(OCC(=O)Nc1ccc(cc1)C(=O)N(C)C)=O
InChI:   InChI=1/C16H16N2O4S/c1-18(2)15(20)11-5-7-12(8-6-11)17-14(19)10-22-16(21)13-4-3-9-23-13/h3-9H,10H2,1-2H3,(H,17,19)

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Potential Energy
Epot(MMFF94)=97.0449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.38 g/mol  logS: -3.60985  SlogP: 2.2454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.023336  Sterimol/B1: 3.034  Sterimol/B2: 3.37439  Sterimol/B3: 3.73485
  Sterimol/B4: 6.26965  Sterimol/L: 19.6354 
 
 Surface and Volume Properties
  Accessible surface: 589.439  Positive charged surface: 355.634  Negative charged surface: 233.805  Volume: 298.375
  Hydrophobic surface: 465.554  Hydrophilic surface: 123.885
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.