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CHEMBRIDGE-ZINC01123441

 MMsINC code: MMs00665192
Type: Neutral
Formula: C24H26N4OS
SMILES:   s1c2c(nc(nc2NC(Cc2ccccc2)C)C)c2cc3c(nc12)CC(OC3)(C)C
InChI:   InChI=1/C24H26N4OS/c1-14(10-16-8-6-5-7-9-16)25-22-21-20(26-15(2)27-22)18-11-17-13-29-24(3,4)12-19(17)28-23(18)30-21/h5-9,11,14H,10,12-13H2,1-4H3,(H,25,26,27)/t14-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.4035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.565 g/mol  logS: -6.47401  SlogP: 5.70866  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0852285  Sterimol/B1: 2.22423  Sterimol/B2: 2.66004  Sterimol/B3: 6.24141
  Sterimol/B4: 9.65107  Sterimol/L: 18.1371 
 
 Surface and Volume Properties
  Accessible surface: 713.193  Positive charged surface: 453.016  Negative charged surface: 255.028  Volume: 405.875
  Hydrophobic surface: 577.385  Hydrophilic surface: 135.808
 
 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.