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IBS-ZINC01184594

 MMsINC code: MMs01762280
Type: Ionized
Formula: C17H13NO6S-2
SMILES:   S(=O)(=O)(Nc1ccccc1C(=O)[O-])c1cc(ccc1C)\C=C\C(=O)[O-]
InChI:   InChI=1/C17H15NO6S/c1-11-6-7-12(8-9-16(19)20)10-15(11)25(23,24)18-14-5-3-2-4-13(14)17(21)22/h2-10,18H,1H3,(H,19,20)(H,21,22)/p-2/b9-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.6544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.358 g/mol  logS: -4.17271  SlogP: -0.07758  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193479  Sterimol/B1: 2.32385  Sterimol/B2: 3.06239  Sterimol/B3: 5.79201
  Sterimol/B4: 8.25888  Sterimol/L: 15.0662 
 
 Surface and Volume Properties
  Accessible surface: 549.457  Positive charged surface: 222.942  Negative charged surface: 326.515  Volume: 307
  Hydrophobic surface: 305.116  Hydrophilic surface: 244.341
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 4  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:


MMs01762279
IBS-ZINC01184594