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PUBCHEM-ZINC06123145

 MMsINC code: MMs03549229
Type: Neutral
Formula: C19H21NO3S
SMILES:   s1c(C)c(CC)c(C(OC)=O)c1NC(=O)\C=C\c1ccc(cc1)C
InChI:   InChI=1/C19H21NO3S/c1-5-15-13(3)24-18(17(15)19(22)23-4)20-16(21)11-10-14-8-6-12(2)7-9-14/h6-11H,5H2,1-4H3,(H,20,21)/b11-10+

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Potential Energy
Epot(MMFF94)=80.4732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.447 g/mol  logS: -5.67043  SlogP: 4.36581  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0197807  Sterimol/B1: 2.0824  Sterimol/B2: 4.53297  Sterimol/B3: 5.43451
  Sterimol/B4: 5.78504  Sterimol/L: 18.951 
 
 Surface and Volume Properties
  Accessible surface: 628.875  Positive charged surface: 378.9  Negative charged surface: 249.975  Volume: 332.75
  Hydrophobic surface: 540.166  Hydrophilic surface: 88.709
 
 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.