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NCID-ZINC01624305

 MMsINC code: MMs02271367
Type: Ionized
Formula: C14H11N2O6S-
SMILES:   S(=O)(=O)(Cc1ccc(cc1[N+](=O)[O-])C(=O)[O-])c1ccc(N)cc1
InChI:   InChI=1/C14H12N2O6S/c15-11-3-5-12(6-4-11)23(21,22)8-10-2-1-9(14(17)18)7-13(10)16(19)20/h1-7H,8,15H2,(H,17,18)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.0136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.316 g/mol  logS: -4.03443  SlogP: 0.7808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.026015  Sterimol/B1: 2.82391  Sterimol/B2: 2.82451  Sterimol/B3: 3.86068
  Sterimol/B4: 6.18852  Sterimol/L: 16.6916 
 
 Surface and Volume Properties
  Accessible surface: 514.107  Positive charged surface: 219.033  Negative charged surface: 295.074  Volume: 271.375
  Hydrophobic surface: 251.902  Hydrophilic surface: 262.205
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02271366
NCID-ZINC01624305