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PUBCHEM-ZINC05539690

 MMsINC code: MMs03301920
Type: Neutral
Formula: C18H19NO3S
SMILES:   s1c(C)c(C)c(C(OC)=O)c1NC(=O)\C=C\c1ccc(cc1)C
InChI:   InChI=1/C18H19NO3S/c1-11-5-7-14(8-6-11)9-10-15(20)19-17-16(18(21)22-4)12(2)13(3)23-17/h5-10H,1-4H3,(H,19,20)/b10-9+

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Potential Energy
Epot(MMFF94)=83.0434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.42 g/mol  logS: -5.15521  SlogP: 4.11186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0108294  Sterimol/B1: 3.0081  Sterimol/B2: 3.14104  Sterimol/B3: 5.2646
  Sterimol/B4: 5.8445  Sterimol/L: 18.1775 
 
 Surface and Volume Properties
  Accessible surface: 612.328  Positive charged surface: 350.5  Negative charged surface: 261.829  Volume: 317.75
  Hydrophobic surface: 538.296  Hydrophilic surface: 74.032
 
 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.