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ENAMINE-ZINC03523647

 MMsINC code: MMs01490433
Type: Neutral
Formula: C12H16N2O4S
SMILES:   s1ccc(C)c1C(OCC(=O)NC(=O)NC(C)C)=O
InChI:   InChI=1/C12H16N2O4S/c1-7(2)13-12(17)14-9(15)6-18-11(16)10-8(3)4-5-19-10/h4-5,7H,6H2,1-3H3,(H2,13,14,15,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.3273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.336 g/mol  logS: -2.78927  SlogP: 1.44752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0203914  Sterimol/B1: 1.983  Sterimol/B2: 3.06103  Sterimol/B3: 3.45111
  Sterimol/B4: 6.04997  Sterimol/L: 17.8933 
 
 Surface and Volume Properties
  Accessible surface: 537.69  Positive charged surface: 320.157  Negative charged surface: 217.533  Volume: 258
  Hydrophobic surface: 367.127  Hydrophilic surface: 170.563
 
 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.