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MAYBRIDGE-ZINC00128456

 MMsINC code: MMs02136756
Type: Ionized
Formula: C15H13N2O6S-
SMILES:   S(=O)(=O)(NC(Cc1ccc([N+](=O)[O-])cc1)C(=O)[O-])c1ccccc1
InChI:   InChI=1/C15H14N2O6S/c18-15(19)14(10-11-6-8-12(9-7-11)17(20)21)16-24(22,23)13-4-2-1-3-5-13/h1-9,14,16H,10H2,(H,18,19)/p-1/t14-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.343 g/mol  logS: -4.09875  SlogP: 0.23427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.2745  Sterimol/B1: 2.35951  Sterimol/B2: 3.55579  Sterimol/B3: 4.40936
  Sterimol/B4: 6.58836  Sterimol/L: 12.8897 
 
 Surface and Volume Properties
  Accessible surface: 492.746  Positive charged surface: 209.332  Negative charged surface: 283.414  Volume: 290.875
  Hydrophobic surface: 271.639  Hydrophilic surface: 221.107
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs02136755
MAYBRIDGE-ZINC00128456