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NCID-ZINC01681595

 MMsINC code: MMs02315471
Type: Ionized
Formula: C7H8N2O4S2-2
SMILES:   S(=O)([O-])(=[NH])c1cc(S(=O)([O-])=[NH])ccc1C
InChI:   InChI=1/C7H8N2O4S2/c1-5-2-3-6(14(8,10)11)4-7(5)15(9,12)13/h2-4H,1H3,(H2-2,8,9,10,11,12,13)/q-2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.9164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.283 g/mol  logS: -2.04735  SlogP: -0.06178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103606  Sterimol/B1: 3.01082  Sterimol/B2: 3.10451  Sterimol/B3: 3.35134
  Sterimol/B4: 6.01361  Sterimol/L: 10.67 
 
 Surface and Volume Properties
  Accessible surface: 390.231  Positive charged surface: 126.585  Negative charged surface: 263.646  Volume: 187.125
  Hydrophobic surface: 186.377  Hydrophilic surface: 203.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 0  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:


MMs02315470
NCID-ZINC01681595