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ASINEX-ZINC01332526

 MMsINC code: MMs00237951
Type: Neutral
Formula: C20H20N4O3S
SMILES:   S(CC(=O)NNC(=O)c1ccc(OC)cc1)c1nc(nc2c1cccc2)CC
InChI:   InChI=1/C20H20N4O3S/c1-3-17-21-16-7-5-4-6-15(16)20(22-17)28-12-18(25)23-24-19(26)13-8-10-14(27-2)11-9-13/h4-11H,3,12H2,1-2H3,(H,23,25)(H,24,26)

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Potential Energy
Epot(MMFF94)=94.7356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.471 g/mol  logS: -5.93648  SlogP: 2.75407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00772068  Sterimol/B1: 2.04395  Sterimol/B2: 2.56828  Sterimol/B3: 3.48721
  Sterimol/B4: 9.47826  Sterimol/L: 21.6564 
 
 Surface and Volume Properties
  Accessible surface: 690.972  Positive charged surface: 421.296  Negative charged surface: 264.498  Volume: 365
  Hydrophobic surface: 501.286  Hydrophilic surface: 189.686
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.