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CHEMBLOCK-ZINC00108268

 MMsINC code: MMs00498847
Type: Neutral
Formula: C13H9N3O2S
SMILES:   s1c2nc(ccc2c(N)c1C(O)=O)-c1ccncc1
InChI:   InChI=1/C13H9N3O2S/c14-10-8-1-2-9(7-3-5-15-6-4-7)16-12(8)19-11(10)13(17)18/h1-6H,14H2,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.3178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.3 g/mol  logS: -3.37191  SlogP: 2.6387  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.28182e-07  Sterimol/B1: 2.18324  Sterimol/B2: 2.18676  Sterimol/B3: 2.49655
  Sterimol/B4: 5.80248  Sterimol/L: 14.8344 
 
 Surface and Volume Properties
  Accessible surface: 453.663  Positive charged surface: 258.838  Negative charged surface: 183.754  Volume: 234.25
  Hydrophobic surface: 279.054  Hydrophilic surface: 174.609
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00498848
CHEMBLOCK-ZINC00108268