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MAYBRIDGE-ZINC00133312

 MMsINC code: MMs02137778
Type: Ionized
Formula: C14H10NO6S-
SMILES:   S(=O)(=O)(Cc1cc(ccc1[N+](=O)[O-])C(=O)[O-])c1ccccc1
InChI:   InChI=1/C14H11NO6S/c16-14(17)10-6-7-13(15(18)19)11(8-10)9-22(20,21)12-4-2-1-3-5-12/h1-8H,9H2,(H,16,17)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.301 g/mol  logS: -4.31355  SlogP: 1.1986  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0384086  Sterimol/B1: 2.82001  Sterimol/B2: 3.89751  Sterimol/B3: 4.94796
  Sterimol/B4: 5.26592  Sterimol/L: 15.392 
 
 Surface and Volume Properties
  Accessible surface: 497.687  Positive charged surface: 189.899  Negative charged surface: 307.788  Volume: 261.875
  Hydrophobic surface: 296.787  Hydrophilic surface: 200.9
 
 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:


MMs02137777
MAYBRIDGE-ZINC00133312