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OTAVA-ZINC05234910

 MMsINC code: MMs02589757
Type: Neutral
Formula: C12H8BrClN2O4S
SMILES:   Brc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1
InChI:   InChI=1/C12H8BrClN2O4S/c13-8-1-3-9(4-2-8)15-21(19,20)12-7-10(16(17)18)5-6-11(12)14/h1-7,15H

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Potential Energy
Epot(MMFF94)=48.7875 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: 0.299783  Sterimol/B1: 2.98101  Sterimol/B2: 4.48037  Sterimol/B3: 5.51113
  Sterimol/B4: 5.90191  Sterimol/L: 12.1687 
 
 Surface and Volume Properties
  Accessible surface: 504.614  Positive charged surface: 146.947  Negative charged surface: 357.667  Volume: 270.25
  Hydrophobic surface: 350.453  Hydrophilic surface: 154.161
 
 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.