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PUBCHEM-ZINC06146828

 MMsINC code: MMs03563452
Type: Neutral
Formula: C20H14BrN4O5S-
SMILES:   Brc1ccc(S(=O)(=O)Nc2ccc(cc2)C(=O)N=NC=C2C=CC(=[N+]([O-])[O-]
)C=C2)cc1
InChI:   InChI=1/C20H14BrN4O5S/c21-16-5-11-19(12-6-16)31(29,30)24-17-7-3-15(4-8-17)20(26)23-22-13-14-1-9-18(10-2-14)25(27)28/h1-13H,(H-,23,24,26,27,28)/q-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 502.325 g/mol  logS: -7.20312  SlogP: 4.3013  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0635276  Sterimol/B1: 2.51125  Sterimol/B2: 2.54813  Sterimol/B3: 5.94678
  Sterimol/B4: 8.54593  Sterimol/L: 20.5832 
 
 Surface and Volume Properties
  Accessible surface: 718.85  Positive charged surface: 275.23  Negative charged surface: 438.475  Volume: 392
  Hydrophobic surface: 502.618  Hydrophilic surface: 216.232
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.