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NCID-ZINC01557319

 MMsINC code: MMs02220525
Type: Neutral
Formula: C16H12Cl3N3O5S
SMILES:   Clc1cc(Cl)c(Cl)cc1S(=O)(=O)NN\C(=C\C(=O)C)\c1ccc([N+](=O)[O-
])cc1
InChI:   InChI=1/C16H12Cl3N3O5S/c1-9(23)6-15(10-2-4-11(5-3-10)22(24)25)20-21-28(26,27)16-8-13(18)12(17)7-14(16)19/h2-8,20-21H,1H3/b15-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.713 g/mol  logS: -6.87387  SlogP: 3.968  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.10592  Sterimol/B1: 2.24043  Sterimol/B2: 4.1754  Sterimol/B3: 4.47617
  Sterimol/B4: 10.0626  Sterimol/L: 15.336 
 
 Surface and Volume Properties
  Accessible surface: 644.397  Positive charged surface: 212.195  Negative charged surface: 432.202  Volume: 350.25
  Hydrophobic surface: 468.49  Hydrophilic surface: 175.907
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.