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PUBCHEM-ZINC05909667

 MMsINC code: MMs03440561
Type: Neutral
Formula: C16H17NO3S2
SMILES:   s1c(C)c(CC)c(C(OC)=O)c1NC(=O)\C=C/c1sccc1
InChI:   InChI=1/C16H17NO3S2/c1-4-12-10(2)22-15(14(12)16(19)20-3)17-13(18)8-7-11-6-5-9-21-11/h5-9H,4H2,1-3H3,(H,17,18)/b8-7-

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Potential Energy
Epot(MMFF94)=98.873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.448 g/mol  logS: -5.00318  SlogP: 4.11889  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0547869  Sterimol/B1: 2.09481  Sterimol/B2: 4.30391  Sterimol/B3: 4.74229
  Sterimol/B4: 6.97036  Sterimol/L: 15.1822 
 
 Surface and Volume Properties
  Accessible surface: 569.935  Positive charged surface: 338.088  Negative charged surface: 231.847  Volume: 304.625
  Hydrophobic surface: 494.5  Hydrophilic surface: 75.435
 
 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.