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IFLAB-ZINC04078722

 MMsINC code: MMs02013845
Type: Neutral
Formula: C19H15N3O4S
SMILES:   s1c2c(nc1-c1ccc(NC(=O)CN3C(=O)CCC3=O)cc1O)cccc2
InChI:   InChI=1/C19H15N3O4S/c23-14-9-11(20-16(24)10-22-17(25)7-8-18(22)26)5-6-12(14)19-21-13-3-1-2-4-15(13)27-19/h1-6,9,23H,7-8,10H2,(H,20,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.412 g/mol  logS: -4.96236  SlogP: 2.7564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0256445  Sterimol/B1: 3.33209  Sterimol/B2: 4.30972  Sterimol/B3: 4.51213
  Sterimol/B4: 4.59152  Sterimol/L: 19.5736 
 
 Surface and Volume Properties
  Accessible surface: 620.969  Positive charged surface: 353.057  Negative charged surface: 267.912  Volume: 331.5
  Hydrophobic surface: 434.131  Hydrophilic surface: 186.838
 
 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.