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PUBCHEM-ZINC05909640

 MMsINC code: MMs03440540
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)=100.033 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: 0.0732395  Sterimol/B1: 2.1867  Sterimol/B2: 3.38348  Sterimol/B3: 5.05455
  Sterimol/B4: 8.72795  Sterimol/L: 15.6244 
 
 Surface and Volume Properties
  Accessible surface: 620.06  Positive charged surface: 352.729  Negative charged surface: 267.331  Volume: 341.375
  Hydrophobic surface: 518.096  Hydrophilic surface: 101.964
 
 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.