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ENAMINE-ZINC03458407

 MMsINC code: MMs01455573
Type: Neutral
Formula: C17H18N2O4S
SMILES:   s1c(ccc1C)C(=O)NCC(OC(C(=O)Nc1ccccc1)C)=O
InChI:   InChI=1/C17H18N2O4S/c1-11-8-9-14(24-11)17(22)18-10-15(20)23-12(2)16(21)19-13-6-4-3-5-7-13/h3-9,12H,10H2,1-2H3,(H,18,22)(H,19,21)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=72.0414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.407 g/mol  logS: -4.38288  SlogP: 2.35672  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0416217  Sterimol/B1: 2.34767  Sterimol/B2: 2.8952  Sterimol/B3: 5.10683
  Sterimol/B4: 6.23264  Sterimol/L: 20.8529 
 
 Surface and Volume Properties
  Accessible surface: 626.246  Positive charged surface: 344.598  Negative charged surface: 281.648  Volume: 321.875
  Hydrophobic surface: 484.912  Hydrophilic surface: 141.334
 
 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.