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ENAMINE-ZINC03327976

 MMsINC code: MMs01374645
Type: Ionized
Formula: C14H11N2O6S-
SMILES:   S(=O)(=O)(Nc1ccc(cc1)CC(=O)[O-])c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C14H12N2O6S/c17-14(18)9-10-5-7-11(8-6-10)15-23(21,22)13-4-2-1-3-12(13)16(19)20/h1-8,15H,9H2,(H,17,18)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.3768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.316 g/mol  logS: -4.12827  SlogP: 0.68797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.235406  Sterimol/B1: 2.55653  Sterimol/B2: 3.87238  Sterimol/B3: 4.10474
  Sterimol/B4: 6.91807  Sterimol/L: 12.7186 
 
 Surface and Volume Properties
  Accessible surface: 502.593  Positive charged surface: 202.921  Negative charged surface: 299.673  Volume: 272
  Hydrophobic surface: 280.388  Hydrophilic surface: 222.205
 
 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:


MMs01374644
ENAMINE-ZINC03327976