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ALFAAESAR-ZINC02041301

 MMsINC code: MMs00022522
Type: Neutral
Formula: C14H8N2O8S2
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)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.356 g/mol  logS: -6.8532  SlogP: 3.6988  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.12174  Sterimol/B1: 3.91221  Sterimol/B2: 4.01302  Sterimol/B3: 5.04195
  Sterimol/B4: 5.4412  Sterimol/L: 15.7787 
 
 Surface and Volume Properties
  Accessible surface: 556.878  Positive charged surface: 192.067  Negative charged surface: 364.811  Volume: 293.5
  Hydrophobic surface: 242.096  Hydrophilic surface: 314.782
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00022523
ALFAAESAR-ZINC02041301