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ASINEX-ZINC01188644

 MMsINC code: MMs00230459
Type: Neutral
Formula: C19H20N4O2S
SMILES:   s1cccc1C(=O)Nc1n(ncc1C(=O)N(CC)CC)-c1ccccc1
InChI:   InChI=1/C19H20N4O2S/c1-3-22(4-2)19(25)15-13-20-23(14-9-6-5-7-10-14)17(15)21-18(24)16-11-8-12-26-16/h5-13H,3-4H2,1-2H3,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.461 g/mol  logS: -4.32127  SlogP: 3.6681  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111112  Sterimol/B1: 2.43686  Sterimol/B2: 4.17113  Sterimol/B3: 5.83955
  Sterimol/B4: 8.35367  Sterimol/L: 15.6628 
 
 Surface and Volume Properties
  Accessible surface: 603.218  Positive charged surface: 337.975  Negative charged surface: 265.243  Volume: 348.375
  Hydrophobic surface: 513.891  Hydrophilic surface: 89.327
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.