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KEYORGANICS-ZINC04092167

 MMsINC code: MMs02122526
Type: Neutral
Formula: C12H6BrCl2NO2S
SMILES:   Brc1cc([N+](=O)[O-])ccc1Sc1c(Cl)cccc1Cl
InChI:   InChI=1/C12H6BrCl2NO2S/c13-8-6-7(16(17)18)4-5-11(8)19-12-9(14)2-1-3-10(12)15/h1-6H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.7958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.061 g/mol  logS: -7.57934  SlogP: 5.8153  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125328  Sterimol/B1: 3.64869  Sterimol/B2: 4.74627  Sterimol/B3: 4.758
  Sterimol/B4: 6.49447  Sterimol/L: 13.5069 
 
 Surface and Volume Properties
  Accessible surface: 495.858  Positive charged surface: 120.184  Negative charged surface: 375.673  Volume: 265.625
  Hydrophobic surface: 398.172  Hydrophilic surface: 97.686
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.