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ENAMINE-ZINC03384489

 MMsINC code: MMs01409408
Type: Neutral
Formula: C16H16N2O4S
SMILES:   s1c(ccc1C)C(OCC(=O)NC(=O)NCc1ccccc1)=O
InChI:   InChI=1/C16H16N2O4S/c1-11-7-8-13(23-11)15(20)22-10-14(19)18-16(21)17-9-12-5-3-2-4-6-12/h2-8H,9-10H2,1H3,(H2,17,18,19,21)

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Potential Energy
Epot(MMFF94)=35.5808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.38 g/mol  logS: -4.05567  SlogP: 2.50572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.022244  Sterimol/B1: 2.37687  Sterimol/B2: 3.61749  Sterimol/B3: 3.61786
  Sterimol/B4: 5.93461  Sterimol/L: 21.221 
 
 Surface and Volume Properties
  Accessible surface: 608.225  Positive charged surface: 335.388  Negative charged surface: 272.838  Volume: 302.5
  Hydrophobic surface: 460.669  Hydrophilic surface: 147.556
 
 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.