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NCID-ZINC01649345

MMsINC code: MMs02289368

Type: Neutral
Formula: C7H8N2O4S
SMILES:   S(O)(=O)(=O)C(Nc1ccc(O)cc1)=N
InChI:   InChI=1/C7H8N2O4S/c8-7(14(11,12)13)9-5-1-3-6(10)4-2-5/h1-4,10H,(H2,8,9)(H,11,12,13)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=79.4061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.217 g/mol  logS: -1.50229  SlogP: 0.06097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0353207  Sterimol/B1: 1.5831  Sterimol/B2: 1.61825  Sterimol/B3: 4.34341
  Sterimol/B4: 5.97729  Sterimol/L: 12.6138 
 
 Surface and Volume Properties
  Accessible surface: 384.831  Positive charged surface: 196.779  Negative charged surface: 188.053  Volume: 167.625
  Hydrophobic surface: 151.627  Hydrophilic surface: 233.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 5  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


MMs02289369
NCID-ZINC01649345