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PUBCHEM-ZINC06123158

 MMsINC code: MMs03549232
Type: Neutral
Formula: C18H19NO3S
SMILES:   s1c(C)c(CC)c(C(OC)=O)c1NC(=O)\C=C\c1ccccc1
InChI:   InChI=1/C18H19NO3S/c1-4-14-12(2)23-17(16(14)18(21)22-3)19-15(20)11-10-13-8-6-5-7-9-13/h5-11H,4H2,1-3H3,(H,19,20)/b11-10+

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Potential Energy
Epot(MMFF94)=77.7429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.42 g/mol  logS: -5.19651  SlogP: 4.05739  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0232291  Sterimol/B1: 2.09059  Sterimol/B2: 4.48385  Sterimol/B3: 5.38087
  Sterimol/B4: 5.90399  Sterimol/L: 17.9131 
 
 Surface and Volume Properties
  Accessible surface: 608.575  Positive charged surface: 358.202  Negative charged surface: 250.374  Volume: 316.5
  Hydrophobic surface: 517.937  Hydrophilic surface: 90.638
 
 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.