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IBS-ZINC01256528

 MMsINC code: MMs01764691
Type: Neutral
Formula: C23H18N6O2S
SMILES:   s1cccc1CNC(=O)c1c2nc3c(nc2n(\N=C\c2ccccc2O)c1N)cccc3
InChI:   InChI=1/C23H18N6O2S/c24-21-19(23(31)25-13-15-7-5-11-32-15)20-22(28-17-9-3-2-8-16(17)27-20)29(21)26-12-14-6-1-4-10-18(14)30/h1-12,30H,13,24H2,(H,25,31)/b26-12+

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Potential Energy
Epot(MMFF94)=139.277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.503 g/mol  logS: -5.94444  SlogP: 4.0124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108024  Sterimol/B1: 2.72459  Sterimol/B2: 2.85439  Sterimol/B3: 6.28587
  Sterimol/B4: 11.1743  Sterimol/L: 18.0137 
 
 Surface and Volume Properties
  Accessible surface: 744.09  Positive charged surface: 404.662  Negative charged surface: 339.428  Volume: 400.875
  Hydrophobic surface: 561.091  Hydrophilic surface: 182.999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.