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ENAMINE-ZINC04276534

 MMsINC code: MMs01537896
Type: Neutral
Formula: C14H18N2O4S
SMILES:   s1ccc(C)c1C1NC(=O)NC(C)=C1C(OCCOC)=O
InChI:   InChI=1/C14H18N2O4S/c1-8-4-7-21-12(8)11-10(9(2)15-14(18)16-11)13(17)20-6-5-19-3/h4,7,11H,5-6H2,1-3H3,(H2,15,16,18)/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.6055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.374 g/mol  logS: -2.62734  SlogP: 1.96952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.22523  Sterimol/B1: 2.76193  Sterimol/B2: 3.15258  Sterimol/B3: 5.97093
  Sterimol/B4: 8.22823  Sterimol/L: 13.1813 
 
 Surface and Volume Properties
  Accessible surface: 520.884  Positive charged surface: 338.027  Negative charged surface: 182.857  Volume: 282.375
  Hydrophobic surface: 400.7  Hydrophilic surface: 120.184
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.