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PUBCHEM-ZINC06417338

 MMsINC code: MMs03718423
Type: Neutral
Formula: C20H15BrNOS+
SMILES:   Brc1ccc(cc1)-c1oc(cc1)\C=C\c1sc2c([n+]1C)cccc2
InChI:   InChI=1/C20H15BrNOS/c1-22-17-4-2-3-5-19(17)24-20(22)13-11-16-10-12-18(23-16)14-6-8-15(21)9-7-14/h2-13H,1H3/q+1/b13-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.4374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.316 g/mol  logS: -7.25585  SlogP: 6.2779  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0017756  Sterimol/B1: 2.18324  Sterimol/B2: 2.51319  Sterimol/B3: 3.03849
  Sterimol/B4: 7.21287  Sterimol/L: 19.9642 
 
 Surface and Volume Properties
  Accessible surface: 621.82  Positive charged surface: 292.214  Negative charged surface: 329.606  Volume: 340.875
  Hydrophobic surface: 584.958  Hydrophilic surface: 36.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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.