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ENAMINE-ZINC04567453

 MMsINC code: MMs01548413
Type: Neutral
Formula: C18H19N3O3S
SMILES:   s1cccc1/C(=N\OCC(=O)Nc1ccccc1C(=O)NCC=C)/C
InChI:   InChI=1/C18H19N3O3S/c1-3-10-19-18(23)14-7-4-5-8-15(14)20-17(22)12-24-21-13(2)16-9-6-11-25-16/h3-9,11H,1,10,12H2,2H3,(H,19,23)(H,20,22)/b21-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.434 g/mol  logS: -4.37016  SlogP: 3.0432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0196784  Sterimol/B1: 2.20286  Sterimol/B2: 4.0142  Sterimol/B3: 4.76532
  Sterimol/B4: 6.96673  Sterimol/L: 20.461 
 
 Surface and Volume Properties
  Accessible surface: 661.48  Positive charged surface: 372.57  Negative charged surface: 288.909  Volume: 335.5
  Hydrophobic surface: 514.282  Hydrophilic surface: 147.198
 
 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.