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PUBCHEM-ZINC01946053

 MMsINC code: MMs02833870
Type: Neutral
Formula: C19H21NO3S
SMILES:   s1c(NC(=O)\C=C\c2ccc(cc2)C)c(cc1CC)C(OCC)=O
InChI:   InChI=1/C19H21NO3S/c1-4-15-12-16(19(22)23-5-2)18(24-15)20-17(21)11-10-14-8-6-13(3)7-9-14/h6-12H,4-5H2,1-3H3,(H,20,21)/b11-10+

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Potential Energy
Epot(MMFF94)=61.5438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.447 g/mol  logS: -5.52372  SlogP: 4.44749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0123265  Sterimol/B1: 2.05585  Sterimol/B2: 2.26301  Sterimol/B3: 3.45432
  Sterimol/B4: 10.3635  Sterimol/L: 18.0254 
 
 Surface and Volume Properties
  Accessible surface: 646.386  Positive charged surface: 399.934  Negative charged surface: 246.452  Volume: 336.5
  Hydrophobic surface: 532.215  Hydrophilic surface: 114.171
 
 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.