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ASINEX-ZINC00906947

 MMsINC code: MMs00215369
Type: Neutral
Formula: C23H24N6O2S2
SMILES:   S(CC(=O)Nc1ccccc1C)c1nnc(n1Cc1occc1)CSc1nc(cc(n1)C)C
InChI:   InChI=1/C23H24N6O2S2/c1-15-7-4-5-9-19(15)26-21(30)14-33-23-28-27-20(29(23)12-18-8-6-10-31-18)13-32-22-24-16(2)11-17(3)25-22/h4-11H,12-14H2,1-3H3,(H,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.5499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.617 g/mol  logS: -7.9294  SlogP: 5.19056  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0470856  Sterimol/B1: 2.04923  Sterimol/B2: 4.25182  Sterimol/B3: 6.69155
  Sterimol/B4: 7.9345  Sterimol/L: 23.0366 
 
 Surface and Volume Properties
  Accessible surface: 804.16  Positive charged surface: 450.792  Negative charged surface: 353.368  Volume: 444.375
  Hydrophobic surface: 627.388  Hydrophilic surface: 176.772
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.