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ENAMINE-ZINC05072661

 MMsINC code: MMs01583769
Type: Neutral
Formula: C19H17N3O4S2
SMILES:   s1c2c(nc1-c1c[nH]nc1-c1cc(CC)c(OS(=O)(=O)C)cc1O)cccc2
InChI:   InChI=1/C19H17N3O4S2/c1-3-11-8-12(15(23)9-16(11)26-28(2,24)25)18-13(10-20-22-18)19-21-14-6-4-5-7-17(14)27-19/h4-10,23H,3H2,1-2H3,(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.494 g/mol  logS: -6.17408  SlogP: 3.95977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.226428  Sterimol/B1: 2.23123  Sterimol/B2: 5.04605  Sterimol/B3: 7.58637
  Sterimol/B4: 7.89031  Sterimol/L: 14.5682 
 
 Surface and Volume Properties
  Accessible surface: 616.1  Positive charged surface: 340.714  Negative charged surface: 275.387  Volume: 353.75
  Hydrophobic surface: 379.24  Hydrophilic surface: 236.86
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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.