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NCID-ZINC01638578

 MMsINC code: MMs02281034
Type: Ionized
Formula: C13H8NO6S-
SMILES:   S(=O)(=O)(c1ccccc1[N+](=O)[O-])c1ccc(cc1)C(=O)[O-]
InChI:   InChI=1/C13H9NO6S/c15-13(16)9-5-7-10(8-6-9)21(19,20)12-4-2-1-3-11(12)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)=56.8287 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: 0.117182  Sterimol/B1: 2.17855  Sterimol/B2: 3.45553  Sterimol/B3: 5.53841
  Sterimol/B4: 5.71067  Sterimol/L: 13.8783 
 
 Surface and Volume Properties
  Accessible surface: 468.645  Positive charged surface: 163.152  Negative charged surface: 305.493  Volume: 245.25
  Hydrophobic surface: 261.719  Hydrophilic surface: 206.926
 
 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:


MMs02281033
NCID-ZINC01638578