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ENAMINE-ZINC03567894

 MMsINC code: MMs01512507
Type: Neutral
Formula: C16H16N2O4S
SMILES:   S1c2c(N3C1(CCC3=O)C(OCC(=O)NCC=C)=O)cccc2
InChI:   InChI=1/C16H16N2O4S/c1-2-9-17-13(19)10-22-15(21)16-8-7-14(20)18(16)11-5-3-4-6-12(11)23-16/h2-6H,1,7-10H2,(H,17,19)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=82.8656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.38 g/mol  logS: -4.01668  SlogP: 1.4608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0655227  Sterimol/B1: 3.49659  Sterimol/B2: 3.97548  Sterimol/B3: 4.19887
  Sterimol/B4: 6.83447  Sterimol/L: 16.8436 
 
 Surface and Volume Properties
  Accessible surface: 582.8  Positive charged surface: 329.198  Negative charged surface: 253.601  Volume: 298.375
  Hydrophobic surface: 369.92  Hydrophilic surface: 212.88
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.