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ASINEX-ZINC00853351

 MMsINC code: MMs00193528
Type: Neutral
Formula: C20H17N5OS2
SMILES:   s1c(-c2nc(sc2)Nc2ccc(N)cc2)c(nc1NC(=O)c1ccccc1)C
InChI:   InChI=1/C20H17N5OS2/c1-12-17(28-20(22-12)25-18(26)13-5-3-2-4-6-13)16-11-27-19(24-16)23-15-9-7-14(21)8-10-15/h2-11H,21H2,1H3,(H,23,24)(H,22,25,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.522 g/mol  logS: -6.31618  SlogP: 5.15312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00603324  Sterimol/B1: 2.31746  Sterimol/B2: 2.54654  Sterimol/B3: 2.90996
  Sterimol/B4: 6.29366  Sterimol/L: 23.3568 
 
 Surface and Volume Properties
  Accessible surface: 666.902  Positive charged surface: 373.717  Negative charged surface: 293.185  Volume: 365.375
  Hydrophobic surface: 506.954  Hydrophilic surface: 159.948
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.