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ASINEX-ZINC04943322

 MMsINC code: MMs00407872
Type: Neutral
Formula: C17H21N3O3S
SMILES:   S(=O)(=O)(N1CCN(CC1)c1ccccc1OC)c1ccc(N)cc1
InChI:   InChI=1/C17H21N3O3S/c1-23-17-5-3-2-4-16(17)19-10-12-20(13-11-19)24(21,22)15-8-6-14(18)7-9-15/h2-9H,10-13,18H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.439 g/mol  logS: -2.94029  SlogP: 1.7883  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106288  Sterimol/B1: 3.59678  Sterimol/B2: 3.67686  Sterimol/B3: 4.03994
  Sterimol/B4: 6.31683  Sterimol/L: 15.0154 
 
 Surface and Volume Properties
  Accessible surface: 578.287  Positive charged surface: 393.936  Negative charged surface: 184.351  Volume: 321.875
  Hydrophobic surface: 444.998  Hydrophilic surface: 133.289
 
 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.