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MAYBRIDGE-ZINC00143160

 MMsINC code: MMs02140019
Type: Neutral
Formula: C8H3N3O2S
SMILES:   s1cc(cc1[N+](=O)[O-])C=C(C#N)C#N
InChI:   InChI=1/C8H3N3O2S/c9-3-7(4-10)1-6-2-8(11(12)13)14-5-6/h1-2,5H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.6504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.197 g/mol  logS: -3.38383  SlogP: 2.08687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00712616  Sterimol/B1: 2.17688  Sterimol/B2: 2.57221  Sterimol/B3: 4.25431
  Sterimol/B4: 4.77276  Sterimol/L: 12.7853 
 
 Surface and Volume Properties
  Accessible surface: 364.421  Positive charged surface: 109.014  Negative charged surface: 255.408  Volume: 165.875
  Hydrophobic surface: 146.412  Hydrophilic surface: 218.009
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.