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ENAMINE-ZINC06423536

 MMsINC code: MMs01663116
Type: Neutral
Formula: C17H18N2O4S
SMILES:   s1cc(cc1)CC(OC(C(=O)Nc1ccc(NC(=O)C)cc1)C)=O
InChI:   InChI=1/C17H18N2O4S/c1-11(23-16(21)9-13-7-8-24-10-13)17(22)19-15-5-3-14(4-6-15)18-12(2)20/h3-8,10-11H,9H2,1-2H3,(H,18,20)(H,19,22)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=88.6733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.407 g/mol  logS: -4.01492  SlogP: 2.81937  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0426873  Sterimol/B1: 2.07103  Sterimol/B2: 3.7338  Sterimol/B3: 3.86939
  Sterimol/B4: 7.02075  Sterimol/L: 20.8087 
 
 Surface and Volume Properties
  Accessible surface: 628.846  Positive charged surface: 347.847  Negative charged surface: 280.999  Volume: 318.5
  Hydrophobic surface: 490.721  Hydrophilic surface: 138.125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.