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ASINEX-ZINC04539158

 MMsINC code: MMs00350426
Type: Neutral
Formula: C9H9N5O3S
SMILES:   S(=O)(=O)(C)c1[nH]nc(n1)N=Nc1ccc(O)cc1
InChI:   InChI=1/C9H9N5O3S/c1-18(16,17)9-10-8(13-14-9)12-11-6-2-4-7(15)5-3-6/h2-5,15H,1H3,(H,10,13,14)/b12-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.6689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.269 g/mol  logS: -2.8584  SlogP: 1.3292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0253667  Sterimol/B1: 2.08112  Sterimol/B2: 3.152  Sterimol/B3: 4.22899
  Sterimol/B4: 4.60763  Sterimol/L: 16.1239 
 
 Surface and Volume Properties
  Accessible surface: 472.668  Positive charged surface: 240.924  Negative charged surface: 231.743  Volume: 213.625
  Hydrophobic surface: 264.772  Hydrophilic surface: 207.896
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.