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ACROSORGANICS-ZINC01680422

 MMsINC code: MMs00010735
Type: Ionized
Formula: C6H3N2O7S-
SMILES:   S(=O)(=O)([O-])c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:   InChI=1/C6H4N2O7S/c9-7(10)4-1-2-6(16(13,14)15)5(3-4)8(11)12/h1-3H,(H,13,14,15)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.5657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.163 g/mol  logS: -3.08693  SlogP: 0.4071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0553385  Sterimol/B1: 2.70203  Sterimol/B2: 2.80268  Sterimol/B3: 3.12782
  Sterimol/B4: 5.91101  Sterimol/L: 10.7947 
 
 Surface and Volume Properties
  Accessible surface: 359.544  Positive charged surface: 68.4819  Negative charged surface: 291.062  Volume: 161.75
  Hydrophobic surface: 102.826  Hydrophilic surface: 256.718
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs00010734
ACROSORGANICS-ZINC01680422