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PUBCHEM-ZINC05027810

 MMsINC code: MMs03190415
Type: Neutral
Formula: C12H8BrClN2O4S
SMILES:   Brc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2)cc1Cl
InChI:   InChI=1/C12H8BrClN2O4S/c13-11-5-4-8(6-12(11)14)15-21(19,20)10-3-1-2-9(7-10)16(17)18/h1-7,15H

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Potential Energy
Epot(MMFF94)=50.5007 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: 0.231164  Sterimol/B1: 3.07909  Sterimol/B2: 4.7671  Sterimol/B3: 4.94332
  Sterimol/B4: 5.6702  Sterimol/L: 12.204 
 
 Surface and Volume Properties
  Accessible surface: 508.988  Positive charged surface: 151.05  Negative charged surface: 357.939  Volume: 273.125
  Hydrophobic surface: 345.821  Hydrophilic surface: 163.167
 
 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.