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PUBCHEM-ZINC02759626

 MMsINC code: MMs02918132
Type: Neutral
Formula: C18H12ClN3O8S2
SMILES:   Clc1cc(N(S(=O)(=O)c2ccccc2[N+](=O)[O-])S(=O)(=O)c2ccccc2[N+]
(=O)[O-])ccc1
InChI:   InChI=1/C18H12ClN3O8S2/c19-13-6-5-7-14(12-13)22(31(27,28)17-10-3-1-8-15(17)20(23)24)32(29,30)18-11-4-2-9-16(18)21(25)26/h1-12H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 497.892 g/mol  logS: -7.30243  SlogP: 3.7406  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153763  Sterimol/B1: 4.14687  Sterimol/B2: 4.38227  Sterimol/B3: 4.68679
  Sterimol/B4: 6.7894  Sterimol/L: 15.2111 
 
 Surface and Volume Properties
  Accessible surface: 599.173  Positive charged surface: 206.557  Negative charged surface: 392.616  Volume: 364.75
  Hydrophobic surface: 419.778  Hydrophilic surface: 179.395
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.