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IBS-ZINC02443747

 MMsINC code: MMs01866359
Type: Neutral
Formula: C23H24N4OS
SMILES:   s1c2c(nc(nc2NC(C)c2ccccc2)C)c2cc3c(nc12)CC(OC3)(C)C
InChI:   InChI=1/C23H24N4OS/c1-13(15-8-6-5-7-9-15)24-21-20-19(25-14(2)26-21)17-10-16-12-28-23(3,4)11-18(16)27-22(17)29-20/h5-10,13H,11-12H2,1-4H3,(H,24,25,26)/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.0796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.538 g/mol  logS: -6.41254  SlogP: 5.93419  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.035395  Sterimol/B1: 1.969  Sterimol/B2: 2.89086  Sterimol/B3: 4.32902
  Sterimol/B4: 9.94693  Sterimol/L: 19.7482 
 
 Surface and Volume Properties
  Accessible surface: 690.867  Positive charged surface: 429.862  Negative charged surface: 255.857  Volume: 389
  Hydrophobic surface: 554.912  Hydrophilic surface: 135.955
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.