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PUBCHEM-ZINC03650510

 MMsINC code: MMs03033876
Type: Ionized
Formula: C5H4NO4S2-
SMILES:   s1ccnc1C(=O)CS(=O)(=O)[O-]
InChI:   InChI=1/C5H5NO4S2/c7-4(3-12(8,9)10)5-6-1-2-11-5/h1-2H,3H2,(H,8,9,10)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.4831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.222 g/mol  logS: -0.48331  SlogP: -0.129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0434942  Sterimol/B1: 2.43418  Sterimol/B2: 3.04505  Sterimol/B3: 3.05409
  Sterimol/B4: 4.65023  Sterimol/L: 11.4394 
 
 Surface and Volume Properties
  Accessible surface: 344.806  Positive charged surface: 129.765  Negative charged surface: 215.042  Volume: 144.875
  Hydrophobic surface: 177.392  Hydrophilic surface: 167.414
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 3  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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Parent related molecule:


MMs03033875
PUBCHEM-ZINC03650510