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ASINEX-ZINC00882494

 MMsINC code: MMs00206574
Type: Neutral
Formula: C20H19N3O4S
SMILES:   S(=O)(=O)(N(CC(=O)Nc1cccnc1)c1ccccc1OC)c1ccccc1
InChI:   InChI=1/C20H19N3O4S/c1-27-19-12-6-5-11-18(19)23(28(25,26)17-9-3-2-4-10-17)15-20(24)22-16-8-7-13-21-14-16/h2-14H,15H2,1H3,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.455 g/mol  logS: -3.91097  SlogP: 2.9242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1207  Sterimol/B1: 2.43652  Sterimol/B2: 3.47361  Sterimol/B3: 5.57918
  Sterimol/B4: 8.34446  Sterimol/L: 17.0707 
 
 Surface and Volume Properties
  Accessible surface: 623.143  Positive charged surface: 403.808  Negative charged surface: 219.335  Volume: 361
  Hydrophobic surface: 531.133  Hydrophilic surface: 92.01
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.