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MAYBRIDGE-ZINC01670805

 MMsINC code: MMs02157992
Type: Neutral
Formula: C6H6N4O4S
SMILES:   S=C(NNC(=O)c1oc([N+](=O)[O-])cc1)N
InChI:   InChI=1/C6H6N4O4S/c7-6(15)9-8-5(11)3-1-2-4(14-3)10(12)13/h1-2H,(H,8,11)(H3,7,9,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.6671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.204 g/mol  logS: -3.46927  SlogP: -0.3342  Reactive groups: 0
 
 Topological Properties
  Globularity: 6.46411e-08  Sterimol/B1: 2.33281  Sterimol/B2: 2.33319  Sterimol/B3: 2.56881
  Sterimol/B4: 6.24269  Sterimol/L: 14.3175 
 
 Surface and Volume Properties
  Accessible surface: 409.05  Positive charged surface: 159.439  Negative charged surface: 249.612  Volume: 173.375
  Hydrophobic surface: 87.5906  Hydrophilic surface: 321.4594
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.