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ENAMINE-ZINC03262185

 MMsINC code: MMs01337397
Type: Neutral
Formula: C16H16N2O4S
SMILES:   s1c(ccc1C)C(OCC(=O)Nc1ccc(NC(=O)C)cc1)=O
InChI:   InChI=1/C16H16N2O4S/c1-10-3-8-14(23-10)16(21)22-9-15(20)18-13-6-4-12(5-7-13)17-11(2)19/h3-8H,9H2,1-2H3,(H,17,19)(H,18,20)

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Potential Energy
Epot(MMFF94)=81.6781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.38 g/mol  logS: -4.09255  SlogP: 2.81042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0181343  Sterimol/B1: 2.26141  Sterimol/B2: 3.10919  Sterimol/B3: 3.34216
  Sterimol/B4: 7.05041  Sterimol/L: 19.9608 
 
 Surface and Volume Properties
  Accessible surface: 598.319  Positive charged surface: 339.187  Negative charged surface: 259.132  Volume: 300.75
  Hydrophobic surface: 460.172  Hydrophilic surface: 138.147
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.