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ENAMINE-ZINC06850271

 MMsINC code: MMs01705715
Type: Neutral
Formula: C18H19NO4S
SMILES:   s1ccc(-c2ccc(cc2)C)c1C(OCC(=O)N1CCOCC1)=O
InChI:   InChI=1/C18H19NO4S/c1-13-2-4-14(5-3-13)15-6-11-24-17(15)18(21)23-12-16(20)19-7-9-22-10-8-19/h2-6,11H,7-10,12H2,1H3

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Potential Energy
Epot(MMFF94)=93.7757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.419 g/mol  logS: -4.83164  SlogP: 2.73912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0389193  Sterimol/B1: 2.21963  Sterimol/B2: 3.19856  Sterimol/B3: 3.20034
  Sterimol/B4: 9.981  Sterimol/L: 16.6318 
 
 Surface and Volume Properties
  Accessible surface: 602.811  Positive charged surface: 383.188  Negative charged surface: 219.623  Volume: 320.375
  Hydrophobic surface: 532.968  Hydrophilic surface: 69.843
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.