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ASINEX-ZINC00908232

 MMsINC code: MMs00215916
Type: Neutral
Formula: C19H15N3O4S2
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)c2oc3c(cccc3)c2C)cc1
InChI:   InChI=1/C19H15N3O4S2/c1-12-15-4-2-3-5-16(15)26-17(12)18(23)21-13-6-8-14(9-7-13)28(24,25)22-19-20-10-11-27-19/h2-11H,1H3,(H,20,22)(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.7796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.478 g/mol  logS: -6.2468  SlogP: 4.25082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0851334  Sterimol/B1: 2.32549  Sterimol/B2: 4.20758  Sterimol/B3: 5.9334
  Sterimol/B4: 6.45094  Sterimol/L: 18.0898 
 
 Surface and Volume Properties
  Accessible surface: 633.503  Positive charged surface: 342.117  Negative charged surface: 285.296  Volume: 347.875
  Hydrophobic surface: 474.475  Hydrophilic surface: 159.028
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.