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ENAMINE-ZINC05267438

 MMsINC code: MMs01605857
Type: Neutral
Formula: C19H20N4O4S
SMILES:   S(=O)(=O)(N1CCOCC1)c1cc(NC(=O)c2nc3n(c2)C=CC=C3)ccc1C
InChI:   InChI=1/C19H20N4O4S/c1-14-5-6-15(12-17(14)28(25,26)23-8-10-27-11-9-23)20-19(24)16-13-22-7-3-2-4-18(22)21-16/h2-7,12-13H,8-11H2,1H3,(H,20,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.459 g/mol  logS: -3.10414  SlogP: 1.96222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0241869  Sterimol/B1: 3.02883  Sterimol/B2: 3.13855  Sterimol/B3: 4.05121
  Sterimol/B4: 7.62818  Sterimol/L: 19.3884 
 
 Surface and Volume Properties
  Accessible surface: 632.509  Positive charged surface: 384.48  Negative charged surface: 248.03  Volume: 353.125
  Hydrophobic surface: 495.432  Hydrophilic surface: 137.077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.