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ASINEX-ZINC00820160

 MMsINC code: MMs00180685
Type: Neutral
Formula: C20H16N6O2S
SMILES:   S(c1nc2N(C)C(=O)NC(=O)c2n1Cc1ccccc1)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C20H16N6O2S/c1-25-16-15(17(27)24-19(25)28)26(11-12-7-3-2-4-8-12)20(23-16)29-18-21-13-9-5-6-10-14(13)22-18/h2-10H,11H2,1H3,(H,21,22)(H,24,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.3013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.454 g/mol  logS: -7.03066  SlogP: 3.5249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0699693  Sterimol/B1: 3.20536  Sterimol/B2: 3.33345  Sterimol/B3: 4.38185
  Sterimol/B4: 9.51314  Sterimol/L: 16.3785 
 
 Surface and Volume Properties
  Accessible surface: 618.444  Positive charged surface: 370.301  Negative charged surface: 248.143  Volume: 356.625
  Hydrophobic surface: 431.354  Hydrophilic surface: 187.09
 
 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.