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NCID-ZINC01567679

MMsINC code: MMs02228684

Type: Neutral
Formula: C6H4N4O2S
SMILES:   s1c2ncc([N+](=O)[O-])cc2nc1N
InChI:   InChI=1/C6H4N4O2S/c7-6-9-4-1-3(10(11)12)2-8-5(4)13-6/h1-2H,(H2,7,9)

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=33.9368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.19 g/mol  logS: -2.6892  SlogP: 1.1817  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.45649e-07  Sterimol/B1: 2.18429  Sterimol/B2: 2.18571  Sterimol/B3: 2.8874
  Sterimol/B4: 4.74783  Sterimol/L: 12.1264 
 
 Surface and Volume Properties
  Accessible surface: 344.791  Positive charged surface: 161.674  Negative charged surface: 183.117  Volume: 148.625
  Hydrophobic surface: 129.975  Hydrophilic surface: 214.816
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.