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NCID-ZINC01725141

 MMsINC code: MMs02349026
Type: Ionized
Formula: C8H6NO7S-
SMILES:   S(=O)(=O)([O-])c1cc([N+](=O)[O-])c(cc1)C(OC)=O
InChI:   InChI=1/C8H7NO7S/c1-16-8(10)6-3-2-5(17(13,14)15)4-7(6)9(11)12/h2-4H,1H3,(H,13,14,15)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.48 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.202 g/mol  logS: -2.67843  SlogP: 0.2855  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0452086  Sterimol/B1: 3.06406  Sterimol/B2: 3.14927  Sterimol/B3: 3.21132
  Sterimol/B4: 5.80915  Sterimol/L: 12.3361 
 
 Surface and Volume Properties
  Accessible surface: 407.695  Positive charged surface: 155.985  Negative charged surface: 251.71  Volume: 188.375
  Hydrophobic surface: 186.328  Hydrophilic surface: 221.367
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 3  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:


MMs02349025
NCID-ZINC01725141