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PUBCHEM-ZINC00216666

 MMsINC code: MMs02640980
Type: Ionized
Formula: C13H8NO6S-
SMILES:   S(=O)(=O)(c1ccccc1C(=O)[O-])c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C13H9NO6S/c15-13(16)11-3-1-2-4-12(11)21(19,20)10-7-5-9(6-8-10)14(17)18/h1-8H,(H,15,16)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.2844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.274 g/mol  logS: -4.36951  SlogP: 0.7911  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117111  Sterimol/B1: 2.3434  Sterimol/B2: 3.4333  Sterimol/B3: 5.36599
  Sterimol/B4: 5.69924  Sterimol/L: 14.0265 
 
 Surface and Volume Properties
  Accessible surface: 461.251  Positive charged surface: 159.587  Negative charged surface: 301.664  Volume: 243.625
  Hydrophobic surface: 261.597  Hydrophilic surface: 199.654
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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:


MMs02640979
PUBCHEM-ZINC00216666