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PUBCHEM-ZINC06493516

 MMsINC code: MMs03766571
Type: Neutral
Formula: C16H19N3O4S
SMILES:   S(CC(=O)Nc1c(OCC)cccc1OCC)C=1NC(=O)C=CN=1
InChI:   InChI=1/C16H19N3O4S/c1-3-22-11-6-5-7-12(23-4-2)15(11)18-14(21)10-24-16-17-9-8-13(20)19-16/h5-9H,3-4,10H2,1-2H3,(H,18,21)(H,17,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.5187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.411 g/mol  logS: -4.46605  SlogP: 2.1552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580231  Sterimol/B1: 2.35189  Sterimol/B2: 3.54093  Sterimol/B3: 3.99724
  Sterimol/B4: 12.0001  Sterimol/L: 16.6623 
 
 Surface and Volume Properties
  Accessible surface: 637.092  Positive charged surface: 425.068  Negative charged surface: 212.024  Volume: 320
  Hydrophobic surface: 418.386  Hydrophilic surface: 218.706
 
 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.