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PUBCHEM-ZINC00695840

 MMsINC code: MMs02730044
Type: Neutral
Formula: C11H8BrN3O5S
SMILES:   Brc1ccc(S(=O)(=O)N\N=C\c2oc([N+](=O)[O-])cc2)cc1
InChI:   InChI=1/C11H8BrN3O5S/c12-8-1-4-10(5-2-8)21(18,19)14-13-7-9-3-6-11(20-9)15(16)17/h1-7,14H/b13-7+

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Potential Energy
Epot(MMFF94)=97.2168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.171 g/mol  logS: -5.45609  SlogP: 2.2627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0978904  Sterimol/B1: 3.09987  Sterimol/B2: 4.21208  Sterimol/B3: 4.95649
  Sterimol/B4: 6.1285  Sterimol/L: 13.6785 
 
 Surface and Volume Properties
  Accessible surface: 542.234  Positive charged surface: 192.933  Negative charged surface: 349.301  Volume: 262.125
  Hydrophobic surface: 321.645  Hydrophilic surface: 220.589
 
 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.