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ENAMINE-ZINC03462989

 MMsINC code: MMs01458184
Type: Neutral
Formula: C13H16N2O4S
SMILES:   S(CCC(OCC(=O)NC(=O)NC)=O)c1ccccc1
InChI:   InChI=1/C13H16N2O4S/c1-14-13(18)15-11(16)9-19-12(17)7-8-20-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H2,14,15,16,18)

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Potential Energy
Epot(MMFF94)=22.6992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.347 g/mol  logS: -3.09747  SlogP: 1.1676  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00578723  Sterimol/B1: 2.37539  Sterimol/B2: 2.37552  Sterimol/B3: 3.79743
  Sterimol/B4: 4.16152  Sterimol/L: 20.8094 
 
 Surface and Volume Properties
  Accessible surface: 568.792  Positive charged surface: 364.731  Negative charged surface: 204.06  Volume: 271.625
  Hydrophobic surface: 378.797  Hydrophilic surface: 189.995
 
 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.