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ASINEX-ZINC01364210

 MMsINC code: MMs00247908
Type: Neutral
Formula: C18H19N3O3S2
SMILES:   s1cccc1-c1nc(on1)C1CCCN(S(=O)(=O)Cc2ccccc2)C1
InChI:   InChI=1/C18H19N3O3S2/c22-26(23,13-14-6-2-1-3-7-14)21-10-4-8-15(12-21)18-19-17(20-24-18)16-9-5-11-25-16/h1-3,5-7,9,11,15H,4,8,10,12-13H2/t15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.5 g/mol  logS: -4.92019  SlogP: 3.7739  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0471936  Sterimol/B1: 2.98339  Sterimol/B2: 3.49979  Sterimol/B3: 3.94891
  Sterimol/B4: 8.26441  Sterimol/L: 18.8652 
 
 Surface and Volume Properties
  Accessible surface: 634.418  Positive charged surface: 332.539  Negative charged surface: 301.879  Volume: 344.75
  Hydrophobic surface: 533.954  Hydrophilic surface: 100.464
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.