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CHEMBRIDGE-ZINC01138080

MMsINC code: MMs00669054

Type: Neutral
Formula: C22H20BrNO2S
SMILES:   Brc1cc(ccc1OCc1c2c(ccc1)cccc2)C(=S)N1CCOCC1
InChI:   InChI=1/C22H20BrNO2S/c23-20-14-17(22(27)24-10-12-25-13-11-24)8-9-21(20)26-15-18-6-3-5-16-4-1-2-7-19(16)18/h1-9,14H,10-13,15H2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=145.27 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.377 g/mol  logS: -7.97495  SlogP: 5.4554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0309092  Sterimol/B1: 3.18874  Sterimol/B2: 3.25836  Sterimol/B3: 4.68372
  Sterimol/B4: 7.09474  Sterimol/L: 19.3262 
 
 Surface and Volume Properties
  Accessible surface: 654.034  Positive charged surface: 335.29  Negative charged surface: 308.363  Volume: 379.125
  Hydrophobic surface: 577.552  Hydrophilic surface: 76.482
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.