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ENAMINE-ZINC00118792

 MMsINC code: MMs01224454
Type: Neutral
Formula: C13H16N2O4S
SMILES:   s1c(C)c(C)c(C(OCC)=O)c1NC(=O)\C=C\C(=O)N
InChI:   InChI=1/C13H16N2O4S/c1-4-19-13(18)11-7(2)8(3)20-12(11)15-10(17)6-5-9(14)16/h5-6H,4H2,1-3H3,(H2,14,16)(H,15,17)/b6-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.8859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.347 g/mol  logS: -3.51916  SlogP: 1.52164  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0377454  Sterimol/B1: 2.09258  Sterimol/B2: 2.49449  Sterimol/B3: 4.6275
  Sterimol/B4: 10.3684  Sterimol/L: 15.0428 
 
 Surface and Volume Properties
  Accessible surface: 548.807  Positive charged surface: 320.82  Negative charged surface: 227.987  Volume: 267.75
  Hydrophobic surface: 341.383  Hydrophilic surface: 207.424
 
 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.