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PUBCHEM-ZINC04671640

 MMsINC code: MMs03151318
Type: Ionized
Formula: C14H7NO6S-2
SMILES:   S(c1ccccc1C(=O)[O-])c1ccc(cc1[N+](=O)[O-])C(=O)[O-]
InChI:   InChI=1/C14H9NO6S/c16-13(17)8-5-6-12(10(7-8)15(20)21)22-11-4-2-1-3-9(11)14(18)19/h1-7H,(H,16,17)(H,18,19)/p-2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.3462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.277 g/mol  logS: -5.48007  SlogP: 0.473  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136743  Sterimol/B1: 2.83389  Sterimol/B2: 3.31234  Sterimol/B3: 4.8796
  Sterimol/B4: 6.51201  Sterimol/L: 14.0855 
 
 Surface and Volume Properties
  Accessible surface: 484.992  Positive charged surface: 162.236  Negative charged surface: 322.756  Volume: 256.375
  Hydrophobic surface: 226.056  Hydrophilic surface: 258.936
 
 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:


MMs03151317
PUBCHEM-ZINC04671640