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ENAMINE-ZINC05311681

 MMsINC code: MMs01607488
Type: Neutral
Formula: C19H19N3O5S
SMILES:   s1c2N=C(NC(=O)c2c(C)c1C(OCC(=O)Nc1cc(ccc1OC)C)=O)C
InChI:   InChI=1/C19H19N3O5S/c1-9-5-6-13(26-4)12(7-9)22-14(23)8-27-19(25)16-10(2)15-17(24)20-11(3)21-18(15)28-16/h5-7H,8H2,1-4H3,(H,22,23)(H,20,21,24)

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Potential Energy
Epot(MMFF94)=92.8973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.443 g/mol  logS: -5.37967  SlogP: 2.96234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0151648  Sterimol/B1: 2.02687  Sterimol/B2: 2.47924  Sterimol/B3: 3.9972
  Sterimol/B4: 8.41593  Sterimol/L: 19.6949 
 
 Surface and Volume Properties
  Accessible surface: 674.972  Positive charged surface: 426.696  Negative charged surface: 248.276  Volume: 353.375
  Hydrophobic surface: 513.328  Hydrophilic surface: 161.644
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.