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ASINEX-ZINC04966500

 MMsINC code: MMs00415257
Type: Ionized
Formula: C12H9N4O2S-
SMILES:   S(CC(=O)[O-])c1nnc(n1C)-c1cc(ccc1)C#N
InChI:   InChI=1/C12H10N4O2S/c1-16-11(9-4-2-3-8(5-9)6-13)14-15-12(16)19-7-10(17)18/h2-5H,7H2,1H3,(H,17,18)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.4526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.296 g/mol  logS: -4.79341  SlogP: 0.554984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0475269  Sterimol/B1: 2.2695  Sterimol/B2: 3.23948  Sterimol/B3: 4.11782
  Sterimol/B4: 5.51609  Sterimol/L: 15.3661 
 
 Surface and Volume Properties
  Accessible surface: 485.748  Positive charged surface: 233.059  Negative charged surface: 252.69  Volume: 239.125
  Hydrophobic surface: 239.495  Hydrophilic surface: 246.253
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs00415256
ASINEX-ZINC04966500