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NCID-ZINC01654026

 MMsINC code: MMs02292877
Type: Neutral
Formula: C12H6BrN3O5S
SMILES:   Brc1ccc(N2S(=O)(=O)c3ncc([N+](=O)[O-])cc3C2=O)cc1
InChI:   InChI=1/C12H6BrN3O5S/c13-7-1-3-8(4-2-7)15-12(17)10-5-9(16(18)19)6-14-11(10)22(15,20)21/h1-6H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.0434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.166 g/mol  logS: -4.58407  SlogP: 2.1014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0161447  Sterimol/B1: 2.75386  Sterimol/B2: 2.96701  Sterimol/B3: 3.13061
  Sterimol/B4: 5.56252  Sterimol/L: 17.0523 
 
 Surface and Volume Properties
  Accessible surface: 498.403  Positive charged surface: 156.815  Negative charged surface: 341.587  Volume: 259.5
  Hydrophobic surface: 298.595  Hydrophilic surface: 199.808
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.