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IBS-ZINC01834448

 MMsINC code: MMs01778344
Type: Neutral
Formula: C14H9N3O6S2
SMILES:   s1nc2c(n1)cccc2S(=O)(=O)Nc1cc(cc(c1)C(O)=O)C(O)=O
InChI:   InChI=1/C14H9N3O6S2/c18-13(19)7-4-8(14(20)21)6-9(5-7)17-25(22,23)11-3-1-2-10-12(11)16-24-15-10/h1-6,17H,(H,18,19)(H,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.8131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.373 g/mol  logS: -3.49527  SlogP: 1.8885  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.283212  Sterimol/B1: 2.70573  Sterimol/B2: 3.78045  Sterimol/B3: 6.63748
  Sterimol/B4: 6.75573  Sterimol/L: 12.1567 
 
 Surface and Volume Properties
  Accessible surface: 539.551  Positive charged surface: 287.517  Negative charged surface: 252.034  Volume: 287.25
  Hydrophobic surface: 169.065  Hydrophilic surface: 370.486
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  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


MMs01778345
IBS-ZINC01834448