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ENAMINE-ZINC03516485

 MMsINC code: MMs01486379
Type: Neutral
Formula: C15H19N3O5S
SMILES:   s1c(C)c(C)c(C(OCC(=O)NC(=O)NCC=C)=O)c1NC(=O)C
InChI:   InChI=1/C15H19N3O5S/c1-5-6-16-15(22)18-11(20)7-23-14(21)12-8(2)9(3)24-13(12)17-10(4)19/h5H,1,6-7H2,2-4H3,(H,17,19)(H2,16,18,20,22)

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Potential Energy
Epot(MMFF94)=48.1067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.399 g/mol  logS: -3.31226  SlogP: 1.49194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0395716  Sterimol/B1: 2.20173  Sterimol/B2: 3.60376  Sterimol/B3: 3.89227
  Sterimol/B4: 9.50475  Sterimol/L: 19.454 
 
 Surface and Volume Properties
  Accessible surface: 645.695  Positive charged surface: 376.342  Negative charged surface: 269.352  Volume: 319.5
  Hydrophobic surface: 399.146  Hydrophilic surface: 246.549
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.