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NANOSIN-ZINC01505135

 MMsINC code: MMs02194785
Type: Neutral
Formula: C12H8BrClN2O4S
SMILES:   Brc1ccc(NS(=O)(=O)c2ccc(Cl)cc2[N+](=O)[O-])cc1
InChI:   InChI=1/C12H8BrClN2O4S/c13-8-1-4-10(5-2-8)15-21(19,20)12-6-3-9(14)7-11(12)16(17)18/h1-7,15H

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Potential Energy
Epot(MMFF94)=63.1905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.629 g/mol  logS: -5.66163  SlogP: 3.8115  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176043  Sterimol/B1: 3.77319  Sterimol/B2: 3.90212  Sterimol/B3: 4.38706
  Sterimol/B4: 5.94964  Sterimol/L: 13.2087 
 
 Surface and Volume Properties
  Accessible surface: 500.542  Positive charged surface: 140.142  Negative charged surface: 360.4  Volume: 269.625
  Hydrophobic surface: 369.443  Hydrophilic surface: 131.099
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.