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ASINEX-ZINC00905782

 MMsINC code: MMs00214866
Type: Neutral
Formula: C20H16N4OS2
SMILES:   s1cc(nc1NC(=O)CSc1nc(nc2c1cccc2)-c1ccccc1)C
InChI:   InChI=1/C20H16N4OS2/c1-13-11-27-20(21-13)23-17(25)12-26-19-15-9-5-6-10-16(15)22-18(24-19)14-7-3-2-4-8-14/h2-11H,12H2,1H3,(H,21,23,25)

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Potential Energy
Epot(MMFF94)=74.6033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.507 g/mol  logS: -7.93393  SlogP: 4.79252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00342578  Sterimol/B1: 2.37663  Sterimol/B2: 2.51203  Sterimol/B3: 6.51203
  Sterimol/B4: 7.66993  Sterimol/L: 18.1602 
 
 Surface and Volume Properties
  Accessible surface: 657.771  Positive charged surface: 341.605  Negative charged surface: 305.264  Volume: 356.875
  Hydrophobic surface: 524.178  Hydrophilic surface: 133.593
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.