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ASINEX-ZINC04983195

 MMsINC code: MMs00421874
Type: Neutral
Formula: C19H19N3O3S2
SMILES:   s1c2c(nc1NC(=O)C1CCN(S(=O)(=O)c3ccccc3)CC1)cccc2
InChI:   InChI=1/C19H19N3O3S2/c23-18(21-19-20-16-8-4-5-9-17(16)26-19)14-10-12-22(13-11-14)27(24,25)15-6-2-1-3-7-15/h1-9,14H,10-13H2,(H,20,21,23)

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Potential Energy
Epot(MMFF94)=47.499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.511 g/mol  logS: -4.89058  SlogP: 3.3357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0900593  Sterimol/B1: 2.55979  Sterimol/B2: 3.58685  Sterimol/B3: 4.34788
  Sterimol/B4: 8.01762  Sterimol/L: 17.3323 
 
 Surface and Volume Properties
  Accessible surface: 627.344  Positive charged surface: 350.521  Negative charged surface: 276.824  Volume: 351.375
  Hydrophobic surface: 498.403  Hydrophilic surface: 128.941
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.