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ASINEX-ZINC00924430

 MMsINC code: MMs00222859
Type: Neutral
Formula: C24H22N4O3S2
SMILES:   s1cc(c2c1ncnc2SCC(=O)Nc1cc(OC)c(NC(=O)CC)cc1)-c1ccccc1
InChI:   InChI=1/C24H22N4O3S2/c1-3-20(29)28-18-10-9-16(11-19(18)31-2)27-21(30)13-33-24-22-17(15-7-5-4-6-8-15)12-32-23(22)25-14-26-24/h4-12,14H,3,13H2,1-2H3,(H,27,30)(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 478.597 g/mol  logS: -8.76974  SlogP: 5.4462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0374046  Sterimol/B1: 2.47274  Sterimol/B2: 3.24437  Sterimol/B3: 5.15742
  Sterimol/B4: 8.54493  Sterimol/L: 21.0736 
 
 Surface and Volume Properties
  Accessible surface: 766.599  Positive charged surface: 500.426  Negative charged surface: 261.724  Volume: 432.25
  Hydrophobic surface: 582.115  Hydrophilic surface: 184.484
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.