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AURORAFEINCHEMIE-ZINC02559125

 MMsINC code: MMs00454749
Type: Ionized
Formula: C7H3NO6S4-2
SMILES:   S1c2c(NC1=S)c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c2
InChI:   InChI=1/C7H5NO6S4/c9-17(10,11)3-1-4-6(8-7(15)16-4)5(2-3)18(12,13)14/h1-2H,(H,8,15)(H,9,10,11)(H,12,13,14)/p-2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.2646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.366 g/mol  logS: -3.6956  SlogP: 0.2973  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0493941  Sterimol/B1: 3.06079  Sterimol/B2: 3.19602  Sterimol/B3: 3.56548
  Sterimol/B4: 6.39963  Sterimol/L: 12.453 
 
 Surface and Volume Properties
  Accessible surface: 428.737  Positive charged surface: 67.7743  Negative charged surface: 360.962  Volume: 208.375
  Hydrophobic surface: 68.1602  Hydrophilic surface: 360.5768
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 6  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:


MMs00454748
AURORAFEINCHEMIE-ZINC02559125