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PUBCHEM-ZINC06521934

 MMsINC code: MMs03780329
Type: Neutral
Formula: C16H20N2O4S
SMILES:   S(C=1N(OCCCO)C(=O)NC(=O)C=1C)c1cc(cc(c1)C)C
InChI:   InChI=1/C16H20N2O4S/c1-10-7-11(2)9-13(8-10)23-15-12(3)14(20)17-16(21)18(15)22-6-4-5-19/h7-9,19H,4-6H2,1-3H3,(H,17,20,21)

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Potential Energy
Epot(MMFF94)=45.4566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.412 g/mol  logS: -4.69614  SlogP: 2.49284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.305803  Sterimol/B1: 2.28215  Sterimol/B2: 5.50421  Sterimol/B3: 6.95652
  Sterimol/B4: 7.95692  Sterimol/L: 12.1453 
 
 Surface and Volume Properties
  Accessible surface: 577.092  Positive charged surface: 368.13  Negative charged surface: 208.962  Volume: 307.625
  Hydrophobic surface: 388.458  Hydrophilic surface: 188.634
 
 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.