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ENAMINE-ZINC03264010

 MMsINC code: MMs01338453
Type: Neutral
Formula: C12H8BrClN2O4S
SMILES:   Brc1ccc(NS(=O)(=O)c2cc(Cl)c([N+](=O)[O-])cc2)cc1
InChI:   InChI=1/C12H8BrClN2O4S/c13-8-1-3-9(4-2-8)15-21(19,20)10-5-6-12(16(17)18)11(14)7-10/h1-7,15H

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Potential Energy
Epot(MMFF94)=58.0837 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: 0.215304  Sterimol/B1: 2.41497  Sterimol/B2: 5.25641  Sterimol/B3: 5.38808
  Sterimol/B4: 5.55937  Sterimol/L: 13.2793 
 
 Surface and Volume Properties
  Accessible surface: 510.466  Positive charged surface: 152.535  Negative charged surface: 357.931  Volume: 271.75
  Hydrophobic surface: 357.737  Hydrophilic surface: 152.729
 
 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.