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ALFAAESAR-ZINC02041301

 MMsINC code: MMs00022523
Type: Ionized
Formula: C14H6N2O8S2-2
SMILES:   S(Sc1cc(C(=O)[O-])c([N+](=O)[O-])cc1)c1cc(C(=O)[O-])c([N+](=
O)[O-])cc1
InChI:   InChI=1/C14H8N2O8S2/c17-13(18)9-5-7(1-3-11(9)15(21)22)25-26-8-2-4-12(16(23)24)10(6-8)14(19)20/h1-6H,(H,17,18)(H,19,20)/p-2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.34 g/mol  logS: -7.3741  SlogP: 1.0294  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.114069  Sterimol/B1: 3.45187  Sterimol/B2: 4.39569  Sterimol/B3: 5.08299
  Sterimol/B4: 5.89636  Sterimol/L: 15.9816 
 
 Surface and Volume Properties
  Accessible surface: 569.126  Positive charged surface: 142.064  Negative charged surface: 427.062  Volume: 295.875
  Hydrophobic surface: 254.882  Hydrophilic surface: 314.244
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  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:


MMs00022522
ALFAAESAR-ZINC02041301