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PUBCHEM-ZINC06070929

 MMsINC code: MMs03523767
Type: Neutral
Formula: C8H11N3O3S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C)N(N=O)C
InChI:   InChI=1/C8H11N3O3S/c1-7-3-5-8(6-4-7)9-15(13,14)11(2)10-12/h3-6,9H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.26 g/mol  logS: -1.82742  SlogP: 1.26492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198679  Sterimol/B1: 3.2793  Sterimol/B2: 3.89622  Sterimol/B3: 4.04472
  Sterimol/B4: 4.50139  Sterimol/L: 11.619 
 
 Surface and Volume Properties
  Accessible surface: 406.423  Positive charged surface: 229.825  Negative charged surface: 176.598  Volume: 191.125
  Hydrophobic surface: 320.15  Hydrophilic surface: 86.273
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.