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ASINEX-ZINC01359448

 MMsINC code: MMs00245614
Type: Neutral
Formula: C18H19N3O3S2
SMILES:   s1cccc1-c1nc(on1)C1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChI:   InChI=1/C18H19N3O3S2/c22-26(23,13-14-5-2-1-3-6-14)21-10-8-15(9-11-21)18-19-17(20-24-18)16-7-4-12-25-16/h1-7,12,15H,8-11,13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.9475 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: 0.0317744  Sterimol/B1: 2.86995  Sterimol/B2: 3.6229  Sterimol/B3: 3.6266
  Sterimol/B4: 4.39576  Sterimol/L: 21.6637 
 
 Surface and Volume Properties
  Accessible surface: 635.208  Positive charged surface: 345.236  Negative charged surface: 289.972  Volume: 346.625
  Hydrophobic surface: 540.083  Hydrophilic surface: 95.125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.