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IBS-ZINC02399365

 MMsINC code: MMs01851297
Type: Neutral
Formula: C23H19N5OS
SMILES:   s1cccc1CNC(=O)c1c2nc3c(nc2n(c1N)-c1cc(ccc1)C)cccc3
InChI:   InChI=1/C23H19N5OS/c1-14-6-4-7-15(12-14)28-21(24)19(23(29)25-13-16-8-5-11-30-16)20-22(28)27-18-10-3-2-9-17(18)26-20/h2-12H,13,24H2,1H3,(H,25,29)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.505 g/mol  logS: -6.59703  SlogP: 4.72222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10751  Sterimol/B1: 2.31547  Sterimol/B2: 3.45204  Sterimol/B3: 5.70669
  Sterimol/B4: 11.6404  Sterimol/L: 16.8744 
 
 Surface and Volume Properties
  Accessible surface: 710.512  Positive charged surface: 383.411  Negative charged surface: 327.101  Volume: 386.25
  Hydrophobic surface: 580.695  Hydrophilic surface: 129.817
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.