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PUBCHEM-ZINC05598165

 MMsINC code: MMs03318749
Type: Neutral
Formula: C18H20N2O4S
SMILES:   S1\C(=C/c2ccc(O)cc2)\C(=O)N=C1N1CCC(CC1)C(OCC)=O
InChI:   InChI=1/C18H20N2O4S/c1-2-24-17(23)13-7-9-20(10-8-13)18-19-16(22)15(25-18)11-12-3-5-14(21)6-4-12/h3-6,11,13,21H,2,7-10H2,1H3/b15-11+

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Potential Energy
Epot(MMFF94)=55.7173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.434 g/mol  logS: -3.76173  SlogP: 2.6376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0431456  Sterimol/B1: 2.17448  Sterimol/B2: 3.63012  Sterimol/B3: 4.38391
  Sterimol/B4: 5.61187  Sterimol/L: 20.6687 
 
 Surface and Volume Properties
  Accessible surface: 625.613  Positive charged surface: 413.823  Negative charged surface: 211.79  Volume: 332.25
  Hydrophobic surface: 418.297  Hydrophilic surface: 207.316
 
 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.