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PUBCHEM-ZINC05852948

 MMsINC code: MMs03417896
Type: Neutral
Formula: C16H18N2O4S
SMILES:   S(C=1N(COCCO)C(=O)NC(=O)C=1CC=C)c1ccccc1
InChI:   InChI=1/C16H18N2O4S/c1-2-6-13-14(20)17-16(21)18(11-22-10-9-19)15(13)23-12-7-4-3-5-8-12/h2-5,7-8,19H,1,6,9-11H2,(H,17,20,21)

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Potential Energy
Epot(MMFF94)=37.4524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.396 g/mol  logS: -4.1378  SlogP: 2.0846  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.337566  Sterimol/B1: 2.3743  Sterimol/B2: 2.6205  Sterimol/B3: 6.42067
  Sterimol/B4: 10.1098  Sterimol/L: 13.0107 
 
 Surface and Volume Properties
  Accessible surface: 554.601  Positive charged surface: 344.412  Negative charged surface: 210.189  Volume: 304.375
  Hydrophobic surface: 331.652  Hydrophilic surface: 222.949
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.