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PUBCHEM-ZINC05408037

 MMsINC code: MMs03258492
Type: Neutral
Formula: C14H12BrN3O4S
SMILES:   Brc1ccc(S(=O)(=O)N\N=C(/C)\c2ccc([N+](=O)[O-])cc2)cc1
InChI:   InChI=1/C14H12BrN3O4S/c1-10(11-2-6-13(7-3-11)18(19)20)16-17-23(21,22)14-8-4-12(15)5-9-14/h2-9,17H,1H3/b16-10-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.237 g/mol  logS: -5.69942  SlogP: 3.0598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103635  Sterimol/B1: 2.20137  Sterimol/B2: 3.99399  Sterimol/B3: 5.4
  Sterimol/B4: 8.10951  Sterimol/L: 16.3784 
 
 Surface and Volume Properties
  Accessible surface: 570.456  Positive charged surface: 201.403  Negative charged surface: 369.052  Volume: 298.5
  Hydrophobic surface: 403.659  Hydrophilic surface: 166.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.