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ASINEX-ZINC00917594

 MMsINC code: MMs00219377
Type: Neutral
Formula: C22H19N5O4S
SMILES:   S(=O)(=O)(Nc1nc(ccn1)C)c1ccc(NC(=O)c2c(noc2C)-c2ccccc2)cc1
InChI:   InChI=1/C22H19N5O4S/c1-14-12-13-23-22(24-14)27-32(29,30)18-10-8-17(9-11-18)25-21(28)19-15(2)31-26-20(19)16-6-4-3-5-7-16/h3-13H,1-2H3,(H,25,28)(H,23,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.3555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.491 g/mol  logS: -6.18962  SlogP: 3.80154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116783  Sterimol/B1: 3.00443  Sterimol/B2: 3.9388  Sterimol/B3: 6.96123
  Sterimol/B4: 8.12637  Sterimol/L: 16.5741 
 
 Surface and Volume Properties
  Accessible surface: 702.056  Positive charged surface: 371.754  Negative charged surface: 330.302  Volume: 395.5
  Hydrophobic surface: 533.127  Hydrophilic surface: 168.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.