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ENAMINE-ZINC04503605

 MMsINC code: MMs01543814
Type: Neutral
Formula: C19H22N4O4S
SMILES:   s1cc(nc1NCC=C)C(OCC(=O)Nc1ccc(N2CCOCC2)cc1)=O
InChI:   InChI=1/C19H22N4O4S/c1-2-7-20-19-22-16(13-28-19)18(25)27-12-17(24)21-14-3-5-15(6-4-14)23-8-10-26-11-9-23/h2-6,13H,1,7-12H2,(H,20,22)(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.475 g/mol  logS: -3.89891  SlogP: 2.3731  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0230889  Sterimol/B1: 2.56515  Sterimol/B2: 2.56768  Sterimol/B3: 4.30847
  Sterimol/B4: 9.5143  Sterimol/L: 20.7286 
 
 Surface and Volume Properties
  Accessible surface: 705.008  Positive charged surface: 460.125  Negative charged surface: 244.883  Volume: 370
  Hydrophobic surface: 484.621  Hydrophilic surface: 220.387
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.