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ASINEX-ZINC04178420

MMsINC code: MMs00315439

Type: Neutral
Formula: C15H11N3O3S
SMILES:   s1cc(nc1Nc1cc(C(O)=O)c(O)cc1)-c1cccnc1
InChI:   InChI=1/C15H11N3O3S/c19-13-4-3-10(6-11(13)14(20)21)17-15-18-12(8-22-15)9-2-1-5-16-7-9/h1-8,19H,(H,17,18)(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=85.6831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.337 g/mol  logS: -3.22106  SlogP: 3.3525  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0179621  Sterimol/B1: 2.48901  Sterimol/B2: 2.89956  Sterimol/B3: 3.14023
  Sterimol/B4: 5.58759  Sterimol/L: 17.6069 
 
 Surface and Volume Properties
  Accessible surface: 520.795  Positive charged surface: 314.155  Negative charged surface: 206.64  Volume: 270.5
  Hydrophobic surface: 330.842  Hydrophilic surface: 189.953
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs00315440
ASINEX-ZINC04178420