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NANOSIN-ZINC01513260

 MMsINC code: MMs02197710
Type: Neutral
Formula: C22H15BrN4O5S
SMILES:   Brc1ccc(S(=O)(=O)Nc2cc3c(nc2)cccc3)cc1C(=O)Nc1cc([N+](=O)[O-
])ccc1
InChI:   InChI=1/C22H15BrN4O5S/c23-20-9-8-18(12-19(20)22(28)25-15-5-3-6-17(11-15)27(29)30)33(31,32)26-16-10-14-4-1-2-7-21(14)24-13-16/h1-13,26H,(H,25,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 527.355 g/mol  logS: -7.48587  SlogP: 4.9586  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121563  Sterimol/B1: 2.4541  Sterimol/B2: 4.36115  Sterimol/B3: 6.38515
  Sterimol/B4: 7.88018  Sterimol/L: 17.9462 
 
 Surface and Volume Properties
  Accessible surface: 709.244  Positive charged surface: 297.252  Negative charged surface: 408.173  Volume: 405.125
  Hydrophobic surface: 502.202  Hydrophilic surface: 207.042
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.