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PUBCHEM-ZINC00688940

MMsINC code: MMs02727948

Type: Neutral
Formula: C18H21NO3S2
SMILES:   s1c(C)c(CC)c(C(OC(C)C)=O)c1NC(=O)\C=C\c1sccc1
InChI:   InChI=1/C18H21NO3S2/c1-5-14-12(4)24-17(16(14)18(21)22-11(2)3)19-15(20)9-8-13-7-6-10-23-13/h6-11H,5H2,1-4H3,(H,19,20)/b9-8+

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Potential Energy
Epot(MMFF94)=65.9573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.502 g/mol  logS: -5.6576  SlogP: 4.89749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0411198  Sterimol/B1: 2.16951  Sterimol/B2: 4.95849  Sterimol/B3: 4.9591
  Sterimol/B4: 7.7598  Sterimol/L: 17.5798 
 
 Surface and Volume Properties
  Accessible surface: 643.577  Positive charged surface: 338.952  Negative charged surface: 304.625  Volume: 339.125
  Hydrophobic surface: 524.186  Hydrophilic surface: 119.391
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.