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PUBCHEM-ZINC05690004

 MMsINC code: MMs03349787
Type: Neutral
Formula: C18H19NO3S
SMILES:   s1cc(CC(C)C)c(C(O)=O)c1NC(=O)\C=C/c1ccccc1
InChI:   InChI=1/C18H19NO3S/c1-12(2)10-14-11-23-17(16(14)18(21)22)19-15(20)9-8-13-6-4-3-5-7-13/h3-9,11-12H,10H2,1-2H3,(H,19,20)(H,21,22)/b9-8-

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Potential Energy
Epot(MMFF94)=91.0677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.42 g/mol  logS: -5.50123  SlogP: 4.29667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0539675  Sterimol/B1: 2.41979  Sterimol/B2: 3.03745  Sterimol/B3: 4.85531
  Sterimol/B4: 6.46966  Sterimol/L: 16.3665 
 
 Surface and Volume Properties
  Accessible surface: 574.949  Positive charged surface: 332.848  Negative charged surface: 242.1  Volume: 312.375
  Hydrophobic surface: 434.263  Hydrophilic surface: 140.686
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03349788
PUBCHEM-ZINC05690004