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ENAMINE-ZINC06083653

 MMsINC code: MMs01653709
Type: Neutral
Formula: C12H8BrClN2O4S
SMILES:   Brc1ccc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1Cl
InChI:   InChI=1/C12H8BrClN2O4S/c13-9-6-5-8(7-10(9)14)15-21(19,20)12-4-2-1-3-11(12)16(17)18/h1-7,15H

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Potential Energy
Epot(MMFF94)=69.9252 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: 0.188669  Sterimol/B1: 3.70553  Sterimol/B2: 3.7736  Sterimol/B3: 4.61622
  Sterimol/B4: 6.20194  Sterimol/L: 12.0765 
 
 Surface and Volume Properties
  Accessible surface: 481.882  Positive charged surface: 152.471  Negative charged surface: 329.411  Volume: 267.875
  Hydrophobic surface: 350.815  Hydrophilic surface: 131.067
 
 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.