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ASINEX-ZINC00913122

 MMsINC code: MMs00217016
Type: Neutral
Formula: C18H15N3O5S2
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)C2Oc3c(OC2)cccc3)cc1
InChI:   InChI=1/C18H15N3O5S2/c22-17(16-11-25-14-3-1-2-4-15(14)26-16)20-12-5-7-13(8-6-12)28(23,24)21-18-19-9-10-27-18/h1-10,16H,11H2,(H,19,21)(H,20,22)/t16-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.466 g/mol  logS: -4.76412  SlogP: 2.7224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0321739  Sterimol/B1: 2.82837  Sterimol/B2: 3.81865  Sterimol/B3: 4.36428
  Sterimol/B4: 5.65335  Sterimol/L: 19.4335 
 
 Surface and Volume Properties
  Accessible surface: 635.786  Positive charged surface: 353.867  Negative charged surface: 281.919  Volume: 343.125
  Hydrophobic surface: 464.554  Hydrophilic surface: 171.232
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.